REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lk4_1_P DATA FIRST_RESID 8 DATA SEQUENCE VSDEEKVRIA AKFITHAPPG EFNEVFNDVR LLLNNDNLLR EGAAHAFAQY DATA SEQUENCE NMDQFTPVKI EGYDDQVLIT EHGDLGNGRF LDPRNKISFK FDHLRKEASD DATA SEQUENCE PQPEDTESAL KQWRDACDSA LRAYVKDHYP NGFCTVYGKS IDGQQTIIAC DATA SEQUENCE IESHQFQPKN FWNGRWRSEW KFTITPPTAQ VAAVLKIQVH YYEDGNVQLV DATA SEQUENCE SHKDIQDSVQ VSSDVQTAKE FIKIIENAEN EYQTAISENY QTMSDTTFKA DATA SEQUENCE LRRQLPVTRT KIDWNKILS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.081 176.094 -0.021 0.000 1.182 8 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 8 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 9 S N 1.277 116.963 115.700 -0.024 0.000 2.632 9 S HA 0.381 4.850 4.470 -0.001 0.000 0.267 9 S C 0.618 175.202 174.600 -0.027 0.000 1.276 9 S CA -0.198 57.988 58.200 -0.023 0.000 0.998 9 S CB 1.432 64.619 63.200 -0.022 0.000 0.953 9 S HN 0.701 nan 8.310 nan 0.000 0.547 10 D N 0.969 121.356 120.400 -0.023 0.000 2.149 10 D HA -0.086 4.554 4.640 -0.001 0.000 0.198 10 D C 1.790 178.073 176.300 -0.029 0.000 0.990 10 D CA 1.537 55.522 54.000 -0.024 0.000 0.839 10 D CB -0.207 40.582 40.800 -0.018 0.000 0.948 10 D HN 0.786 nan 8.370 nan 0.000 0.460 11 E N 0.031 120.214 120.200 -0.027 0.000 2.072 11 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 11 E C 1.874 178.450 176.600 -0.041 0.000 0.985 11 E CA 0.889 57.271 56.400 -0.029 0.000 0.801 11 E CB 0.052 29.736 29.700 -0.026 0.000 0.750 11 E HN 0.156 nan 8.360 nan 0.000 0.452 12 E N 1.438 121.612 120.200 -0.044 0.000 2.106 12 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 12 E C 1.624 178.178 176.600 -0.077 0.000 0.984 12 E CA 1.250 57.615 56.400 -0.057 0.000 0.806 12 E CB 0.112 29.782 29.700 -0.049 0.000 0.750 12 E HN 0.064 nan 8.360 nan 0.000 0.458 13 K N -0.263 120.097 120.400 -0.066 0.000 2.026 13 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 13 K C 2.152 178.695 176.600 -0.095 0.000 1.048 13 K CA 1.372 57.612 56.287 -0.078 0.000 0.929 13 K CB -0.393 32.076 32.500 -0.052 0.000 0.713 13 K HN 0.083 nan 8.250 nan 0.000 0.439 14 V N 1.776 121.647 119.914 -0.071 0.000 2.667 14 V HA -0.188 3.932 4.120 -0.001 0.000 0.252 14 V C 2.403 178.447 176.094 -0.084 0.000 1.065 14 V CA 1.354 63.612 62.300 -0.070 0.000 1.083 14 V CB -0.367 31.433 31.823 -0.040 0.000 0.692 14 V HN 0.272 nan 8.190 nan 0.000 0.468 15 R N -0.173 120.278 120.500 -0.081 0.000 2.081 15 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 15 R C 2.197 178.398 176.300 -0.164 0.000 1.131 15 R CA 2.231 58.279 56.100 -0.086 0.000 0.960 15 R CB -0.364 29.890 30.300 -0.077 0.000 0.856 15 R HN 0.539 nan 8.270 nan 0.000 0.436 16 I N 0.807 121.238 120.570 -0.231 0.000 2.226 16 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 16 I C 2.613 178.400 176.117 -0.550 0.000 1.100 16 I CA 1.223 62.257 61.300 -0.444 0.000 1.374 16 I CB -0.388 37.342 38.000 -0.451 0.000 1.057 16 I HN 0.296 nan 8.210 nan 0.000 0.413 17 A N 0.822 123.460 122.820 -0.303 0.000 1.883 17 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 17 A C 2.544 180.042 177.584 -0.143 0.000 1.186 17 A CA 2.051 53.985 52.037 -0.172 0.000 0.624 17 A CB -0.908 18.027 19.000 -0.109 0.000 0.822 17 A HN 0.438 nan 8.150 nan 0.000 0.444 18 A N -0.279 122.444 122.820 -0.161 0.000 1.902 18 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 18 A C 2.140 179.630 177.584 -0.157 0.000 1.181 18 A CA 2.040 53.971 52.037 -0.176 0.000 0.623 18 A CB -0.469 18.457 19.000 -0.123 0.000 0.818 18 A HN 0.597 nan 8.150 nan 0.000 0.443 19 K N -1.423 118.867 120.400 -0.183 0.000 2.026 19 K HA -0.165 4.155 4.320 -0.001 0.000 0.208 19 K C 1.714 178.222 176.600 -0.154 0.000 1.048 19 K CA 1.695 57.842 56.287 -0.234 0.000 0.929 19 K CB -0.361 32.014 32.500 -0.207 0.000 0.713 19 K HN 0.290 nan 8.250 nan 0.000 0.439 20 F N 1.684 121.571 119.950 -0.104 0.000 2.069 20 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 20 F C 2.249 177.995 175.800 -0.090 0.000 1.113 20 F CA 0.892 58.861 58.000 -0.052 0.000 1.214 20 F CB -0.837 38.124 39.000 -0.065 0.000 0.978 20 F HN 0.019 nan 8.300 nan 0.000 0.474 21 I N -0.069 120.544 120.570 0.072 0.000 2.208 21 I HA -0.340 3.830 4.170 -0.001 0.000 0.245 21 I C 2.376 178.505 176.117 0.020 0.000 1.097 21 I CA 2.025 63.297 61.300 -0.046 0.000 1.363 21 I CB -0.801 37.171 38.000 -0.047 0.000 1.051 21 I HN 0.231 nan 8.210 nan 0.000 0.413 22 T N -3.282 111.278 114.554 0.010 0.000 3.072 22 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 22 T C 1.207 176.024 174.700 0.195 0.000 1.127 22 T CA 1.007 63.178 62.100 0.118 0.000 1.107 22 T CB -0.610 68.224 68.868 -0.056 0.000 0.910 22 T HN 0.503 nan 8.240 nan 0.000 0.513 23 H N 0.612 119.807 119.070 0.209 0.000 2.520 23 H HA 0.646 5.202 4.556 -0.001 0.000 0.284 23 H C 1.043 176.452 175.328 0.135 0.000 1.037 23 H CA -0.617 55.534 56.048 0.171 0.000 1.168 23 H CB 0.220 30.063 29.762 0.135 0.000 1.497 23 H HN 0.476 nan 8.280 nan 0.000 0.547 24 A N 2.964 125.933 122.820 0.248 0.000 2.546 24 A HA 0.112 4.431 4.320 -0.001 0.000 0.243 24 A C -1.879 175.861 177.584 0.259 0.000 1.063 24 A CA -1.050 51.065 52.037 0.130 0.000 0.757 24 A CB 0.080 19.044 19.000 -0.061 0.000 0.991 24 A HN 0.167 nan 8.150 nan 0.000 0.503 25 P HA 0.239 nan 4.420 nan 0.000 0.273 25 P C -2.754 174.669 177.300 0.205 0.000 1.250 25 P CA -1.456 61.712 63.100 0.114 0.000 0.793 25 P CB -0.593 31.077 31.700 -0.051 0.000 1.011 26 P HA 0.088 nan 4.420 nan 0.000 0.268 26 P C 1.015 178.234 177.300 -0.136 0.000 1.204 26 P CA 1.086 64.320 63.100 0.223 0.000 0.768 26 P CB -0.170 31.774 31.700 0.407 0.000 0.842 27 G N 2.641 111.089 108.800 -0.587 0.000 2.184 27 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.264 27 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.264 27 G C 0.441 175.085 174.900 -0.427 0.000 0.975 27 G CA 0.099 44.436 45.100 -1.272 0.000 0.642 27 G HN 0.604 nan 8.290 nan 0.000 0.536 28 E N -1.101 119.015 120.200 -0.140 0.000 2.693 28 E HA 0.348 4.698 4.350 -0.001 0.000 0.214 28 E C 1.335 177.910 176.600 -0.042 0.000 0.990 28 E CA -0.665 55.691 56.400 -0.073 0.000 1.047 28 E CB 0.180 29.834 29.700 -0.077 0.000 1.039 28 E HN 0.390 nan 8.360 nan 0.000 0.475 29 F N 2.454 122.317 119.950 -0.146 0.000 2.091 29 F HA -0.288 4.239 4.527 -0.001 0.000 0.299 29 F C 1.618 177.359 175.800 -0.098 0.000 1.103 29 F CA 1.825 59.679 58.000 -0.243 0.000 1.228 29 F CB 0.078 38.853 39.000 -0.374 0.000 0.984 29 F HN 0.024 nan 8.300 nan 0.000 0.477 30 N N 0.532 119.272 118.700 0.067 0.000 2.120 30 N HA -0.157 4.583 4.740 -0.001 0.000 0.188 30 N C 1.640 177.141 175.510 -0.015 0.000 1.024 30 N CA 1.601 54.678 53.050 0.044 0.000 0.852 30 N CB -0.520 38.016 38.487 0.082 0.000 1.003 30 N HN 0.348 nan 8.380 nan 0.000 0.424 31 E N 0.175 120.344 120.200 -0.052 0.000 2.072 31 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 31 E C 2.064 178.593 176.600 -0.118 0.000 0.985 31 E CA 0.454 56.815 56.400 -0.065 0.000 0.801 31 E CB -0.372 29.289 29.700 -0.065 0.000 0.750 31 E HN 0.060 nan 8.360 nan 0.000 0.452 32 V N 0.567 120.372 119.914 -0.181 0.000 2.358 32 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 32 V C 1.958 177.909 176.094 -0.238 0.000 1.047 32 V CA 1.630 63.797 62.300 -0.221 0.000 1.035 32 V CB -0.488 31.188 31.823 -0.246 0.000 0.658 32 V HN 0.235 nan 8.190 nan 0.000 0.452 33 F N 1.812 121.467 119.950 -0.491 0.000 2.095 33 F HA -0.221 4.306 4.527 -0.001 0.000 0.298 33 F C 2.354 178.042 175.800 -0.186 0.000 1.104 33 F CA 2.056 59.812 58.000 -0.408 0.000 1.232 33 F CB -0.400 38.278 39.000 -0.536 0.000 0.987 33 F HN 0.179 nan 8.300 nan 0.000 0.475 34 N N 0.726 119.335 118.700 -0.150 0.000 2.120 34 N HA -0.175 4.565 4.740 -0.001 0.000 0.188 34 N C 1.476 176.854 175.510 -0.220 0.000 1.024 34 N CA 1.590 54.530 53.050 -0.182 0.000 0.852 34 N CB -0.676 37.796 38.487 -0.025 0.000 1.003 34 N HN 0.347 nan 8.380 nan 0.000 0.424 35 D N 0.661 120.955 120.400 -0.177 0.000 2.103 35 D HA -0.110 4.529 4.640 -0.001 0.000 0.190 35 D C 2.122 178.321 176.300 -0.168 0.000 0.997 35 D CA 0.759 54.668 54.000 -0.151 0.000 0.833 35 D CB -0.534 40.179 40.800 -0.146 0.000 0.961 35 D HN -0.001 nan 8.370 nan 0.000 0.447 36 V N 0.882 120.674 119.914 -0.204 0.000 2.407 36 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 36 V C 2.552 178.506 176.094 -0.233 0.000 1.055 36 V CA 1.584 63.791 62.300 -0.155 0.000 1.049 36 V CB -0.449 31.292 31.823 -0.137 0.000 0.662 36 V HN 0.173 nan 8.190 nan 0.000 0.455 37 R N -0.101 120.150 120.500 -0.415 0.000 2.081 37 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 37 R C 2.230 178.411 176.300 -0.199 0.000 1.131 37 R CA 1.598 57.464 56.100 -0.390 0.000 0.960 37 R CB -0.219 29.738 30.300 -0.572 0.000 0.856 37 R HN 0.461 nan 8.270 nan 0.000 0.436 38 L N 0.549 121.673 121.223 -0.165 0.000 2.109 38 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 38 L C 2.395 179.222 176.870 -0.072 0.000 1.086 38 L CA 0.768 55.550 54.840 -0.097 0.000 0.760 38 L CB -0.313 41.698 42.059 -0.080 0.000 0.910 38 L HN 0.235 nan 8.230 nan 0.000 0.437 39 L N -0.661 120.519 121.223 -0.073 0.000 2.027 39 L HA -0.221 4.119 4.340 -0.001 0.000 0.206 39 L C 2.515 179.363 176.870 -0.037 0.000 1.074 39 L CA 0.858 55.674 54.840 -0.040 0.000 0.745 39 L CB -0.432 41.618 42.059 -0.014 0.000 0.898 39 L HN 0.204 nan 8.230 nan 0.000 0.433 40 L N 0.388 121.578 121.223 -0.054 0.000 2.093 40 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 40 L C 1.093 177.938 176.870 -0.042 0.000 1.085 40 L CA 1.229 56.040 54.840 -0.049 0.000 0.755 40 L CB -0.551 41.469 42.059 -0.065 0.000 0.904 40 L HN 0.461 nan 8.230 nan 0.000 0.435 41 N N 1.062 119.732 118.700 -0.050 0.000 2.725 41 N HA -0.274 4.465 4.740 -0.001 0.000 0.251 41 N C -0.691 174.804 175.510 -0.025 0.000 1.031 41 N CA 0.911 53.939 53.050 -0.037 0.000 0.720 41 N CB -1.597 36.873 38.487 -0.028 0.000 0.930 41 N HN 0.606 nan 8.380 nan 0.000 0.543 42 N N 0.255 118.940 118.700 -0.025 0.000 2.976 42 N HA 0.136 4.876 4.740 -0.001 0.000 0.220 42 N C -0.273 175.236 175.510 -0.001 0.000 1.428 42 N CA -0.367 52.676 53.050 -0.012 0.000 0.748 42 N CB 0.517 38.997 38.487 -0.012 0.000 1.484 42 N HN 0.015 nan 8.380 nan 0.000 0.578 43 D N 0.916 121.322 120.400 0.009 0.000 2.149 43 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 43 D C 1.190 177.518 176.300 0.047 0.000 0.990 43 D CA 1.298 55.318 54.000 0.034 0.000 0.839 43 D CB 0.254 41.079 40.800 0.042 0.000 0.948 43 D HN 0.626 nan 8.370 nan 0.000 0.460 44 N N -0.142 118.578 118.700 0.033 0.000 2.084 44 N HA -0.132 4.608 4.740 -0.001 0.000 0.190 44 N C 1.726 177.256 175.510 0.033 0.000 1.030 44 N CA 0.395 53.465 53.050 0.035 0.000 0.849 44 N CB -0.097 38.404 38.487 0.024 0.000 1.012 44 N HN 0.025 nan 8.380 nan 0.000 0.423 45 L N 0.935 122.170 121.223 0.019 0.000 2.042 45 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 45 L C 1.921 178.802 176.870 0.017 0.000 1.076 45 L CA 1.336 56.183 54.840 0.012 0.000 0.749 45 L CB -0.653 41.405 42.059 -0.003 0.000 0.893 45 L HN 0.197 nan 8.230 nan 0.000 0.432 46 L N -0.465 120.773 121.223 0.024 0.000 2.027 46 L HA -0.169 4.171 4.340 -0.001 0.000 0.206 46 L C 2.735 179.653 176.870 0.080 0.000 1.074 46 L CA 1.881 56.742 54.840 0.036 0.000 0.745 46 L CB -0.704 41.384 42.059 0.048 0.000 0.898 46 L HN 0.303 nan 8.230 nan 0.000 0.433 47 R N 0.060 120.628 120.500 0.113 0.000 2.083 47 R HA -0.206 4.133 4.340 -0.001 0.000 0.237 47 R C 2.330 178.688 176.300 0.098 0.000 1.137 47 R CA 1.980 58.165 56.100 0.143 0.000 0.951 47 R CB -0.580 29.793 30.300 0.121 0.000 0.851 47 R HN 0.618 nan 8.270 nan 0.000 0.434 48 E N -1.031 119.208 120.200 0.065 0.000 2.299 48 E HA -0.033 4.317 4.350 -0.001 0.000 0.193 48 E C 1.165 177.795 176.600 0.049 0.000 0.998 48 E CA 1.329 57.761 56.400 0.053 0.000 0.851 48 E CB 0.118 29.841 29.700 0.038 0.000 0.795 48 E HN 0.463 nan 8.360 nan 0.000 0.492 49 G N -0.135 108.687 108.800 0.037 0.000 3.062 49 G HA2 0.346 4.305 3.960 -0.001 0.000 0.228 49 G HA3 0.346 4.305 3.960 -0.001 0.000 0.228 49 G C 0.961 175.890 174.900 0.049 0.000 1.094 49 G CA 0.385 45.511 45.100 0.043 0.000 0.782 49 G HN 0.297 nan 8.290 nan 0.000 0.541 50 A N -0.082 122.705 122.820 -0.056 0.000 2.624 50 A HA 0.742 5.062 4.320 -0.001 0.000 0.287 50 A C 1.901 179.163 177.584 -0.536 0.000 1.087 50 A CA 1.062 52.908 52.037 -0.317 0.000 0.964 50 A CB 0.063 18.900 19.000 -0.272 0.000 1.231 50 A HN 0.431 nan 8.150 nan 0.000 0.551 51 A N 0.897 123.597 122.820 -0.199 0.000 1.908 51 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 51 A C 2.000 179.464 177.584 -0.200 0.000 1.181 51 A CA 1.811 53.791 52.037 -0.096 0.000 0.627 51 A CB -1.035 18.020 19.000 0.090 0.000 0.818 51 A HN 0.865 nan 8.150 nan 0.000 0.445 52 H N -1.077 117.913 119.070 -0.134 0.000 2.456 52 H HA 0.071 4.626 4.556 -0.001 0.000 0.296 52 H C 1.992 177.220 175.328 -0.166 0.000 1.079 52 H CA 1.368 57.348 56.048 -0.114 0.000 1.322 52 H CB -0.763 28.948 29.762 -0.086 0.000 1.388 52 H HN 0.405 nan 8.280 nan 0.000 0.538 53 A N 1.150 123.407 122.820 -0.937 0.000 1.972 53 A HA -0.074 4.246 4.320 -0.001 0.000 0.219 53 A C 1.958 179.398 177.584 -0.240 0.000 1.169 53 A CA 1.154 52.815 52.037 -0.626 0.000 0.635 53 A CB -0.896 17.680 19.000 -0.707 0.000 0.810 53 A HN 0.291 nan 8.150 nan 0.000 0.446 54 F N 0.166 120.102 119.950 -0.023 0.000 2.128 54 F HA 0.038 4.564 4.527 -0.001 0.000 0.295 54 F C 2.791 178.513 175.800 -0.130 0.000 1.100 54 F CA 0.559 58.547 58.000 -0.021 0.000 1.260 54 F CB -1.133 37.848 39.000 -0.031 0.000 1.009 54 F HN 0.226 nan 8.300 nan 0.000 0.476 55 A N -0.241 122.444 122.820 -0.225 0.000 1.877 55 A HA -0.259 4.060 4.320 -0.001 0.000 0.216 55 A C 2.243 179.790 177.584 -0.061 0.000 1.186 55 A CA 1.803 53.484 52.037 -0.594 0.000 0.620 55 A CB -1.100 17.550 19.000 -0.583 0.000 0.822 55 A HN 0.462 nan 8.150 nan 0.000 0.443 56 Q N -1.833 117.972 119.800 0.009 0.000 2.077 56 Q HA -0.270 4.069 4.340 -0.001 0.000 0.206 56 Q C 1.968 178.037 176.000 0.115 0.000 0.989 56 Q CA 2.316 58.163 55.803 0.075 0.000 0.853 56 Q CB -0.363 28.434 28.738 0.098 0.000 0.907 56 Q HN 0.780 nan 8.270 nan 0.000 0.418 57 Y N 1.297 121.622 120.300 0.042 0.000 2.114 57 Y HA -0.270 4.279 4.550 -0.001 0.000 0.284 57 Y C 1.960 177.897 175.900 0.061 0.000 1.143 57 Y CA 2.112 60.258 58.100 0.077 0.000 1.135 57 Y CB -0.312 38.240 38.460 0.153 0.000 0.980 57 Y HN 0.246 nan 8.280 nan 0.000 0.499 58 N N 0.150 118.957 118.700 0.179 0.000 2.069 58 N HA -0.224 4.515 4.740 -0.001 0.000 0.191 58 N C 1.866 177.389 175.510 0.022 0.000 1.031 58 N CA 2.199 55.316 53.050 0.111 0.000 0.852 58 N CB -0.505 38.168 38.487 0.309 0.000 1.018 58 N HN 0.486 nan 8.380 nan 0.000 0.423 59 M N 0.210 119.849 119.600 0.065 0.000 2.254 59 M HA -0.086 4.394 4.480 -0.001 0.000 0.265 59 M C 1.546 177.926 176.300 0.134 0.000 1.066 59 M CA 0.996 56.356 55.300 0.101 0.000 1.123 59 M CB -0.148 32.529 32.600 0.129 0.000 1.388 59 M HN 0.023 nan 8.290 nan 0.000 0.425 60 D N 0.116 120.514 120.400 -0.003 0.000 2.178 60 D HA -0.131 4.509 4.640 -0.001 0.000 0.202 60 D C 1.687 177.837 176.300 -0.250 0.000 0.974 60 D CA 1.064 54.998 54.000 -0.109 0.000 0.841 60 D CB 0.214 40.943 40.800 -0.118 0.000 0.953 60 D HN 0.332 nan 8.370 nan 0.000 0.478 61 Q N -0.431 119.226 119.800 -0.238 0.000 2.319 61 Q HA 0.054 4.394 4.340 -0.001 0.000 0.202 61 Q C 0.299 176.311 176.000 0.021 0.000 0.896 61 Q CA -0.261 55.399 55.803 -0.239 0.000 0.942 61 Q CB 0.246 28.750 28.738 -0.391 0.000 1.083 61 Q HN 0.449 nan 8.270 nan 0.000 0.510 62 F N 1.365 121.289 119.950 -0.042 0.000 3.027 62 F HA -0.235 4.291 4.527 -0.001 0.000 0.276 62 F C -0.109 175.696 175.800 0.009 0.000 0.967 62 F CA -0.091 57.916 58.000 0.011 0.000 0.929 62 F CB -1.870 37.180 39.000 0.082 0.000 0.873 62 F HN -0.109 nan 8.300 nan 0.000 0.787 63 T N 2.965 117.591 114.554 0.120 0.000 2.792 63 T HA 0.076 4.426 4.350 -0.001 0.000 0.286 63 T C -1.710 172.986 174.700 -0.006 0.000 0.970 63 T CA -0.507 61.632 62.100 0.064 0.000 1.187 63 T CB 0.594 69.481 68.868 0.032 0.000 0.915 63 T HN 0.110 nan 8.240 nan 0.000 0.529 64 P HA 0.400 nan 4.420 nan 0.000 0.284 64 P C -0.765 176.432 177.300 -0.172 0.000 1.253 64 P CA -0.444 62.570 63.100 -0.143 0.000 0.800 64 P CB 1.243 32.798 31.700 -0.241 0.000 0.961 65 V N 2.949 122.716 119.914 -0.245 0.000 2.789 65 V HA 0.467 4.587 4.120 -0.001 0.000 0.311 65 V C -0.555 175.387 176.094 -0.253 0.000 1.073 65 V CA -1.054 61.146 62.300 -0.167 0.000 0.921 65 V CB 2.318 34.109 31.823 -0.054 0.000 1.009 65 V HN 0.427 nan 8.190 nan 0.000 0.426 66 K N 6.064 126.363 120.400 -0.168 0.000 2.227 66 K HA 0.573 4.893 4.320 -0.001 0.000 0.280 66 K C -0.955 175.556 176.600 -0.148 0.000 1.041 66 K CA -0.113 56.081 56.287 -0.155 0.000 0.905 66 K CB 0.812 33.264 32.500 -0.080 0.000 1.068 66 K HN 0.634 nan 8.250 nan 0.000 0.470 67 I N 3.653 124.126 120.570 -0.163 0.000 2.377 67 I HA 0.180 4.350 4.170 -0.001 0.000 0.293 67 I C 0.251 176.396 176.117 0.047 0.000 0.987 67 I CA -1.002 60.227 61.300 -0.118 0.000 1.185 67 I CB 1.659 39.498 38.000 -0.267 0.000 1.341 67 I HN 0.718 nan 8.210 nan 0.000 0.455 68 E N 5.086 125.319 120.200 0.055 0.000 2.417 68 E HA 0.187 4.537 4.350 -0.001 0.000 0.261 68 E C 1.007 177.656 176.600 0.081 0.000 1.000 68 E CA 0.894 57.327 56.400 0.056 0.000 0.919 68 E CB 0.346 30.067 29.700 0.036 0.000 0.955 68 E HN 0.895 nan 8.360 nan 0.000 0.455 69 G N 3.565 112.355 108.800 -0.016 0.000 2.194 69 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.236 69 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.236 69 G C -0.674 173.972 174.900 -0.422 0.000 0.987 69 G CA 0.200 45.174 45.100 -0.210 0.000 0.635 69 G HN 0.515 nan 8.290 nan 0.000 0.520 70 Y N 1.462 121.737 120.300 -0.040 0.000 2.338 70 Y HA 0.574 5.123 4.550 -0.001 0.000 0.333 70 Y C 0.024 175.901 175.900 -0.038 0.000 0.968 70 Y CA -1.300 56.776 58.100 -0.040 0.000 1.123 70 Y CB 1.420 39.845 38.460 -0.058 0.000 1.165 70 Y HN -0.009 nan 8.280 nan 0.000 0.452 71 D N 2.433 122.891 120.400 0.096 0.000 2.360 71 D HA 0.107 4.747 4.640 -0.001 0.000 0.242 71 D C -0.103 176.249 176.300 0.086 0.000 1.184 71 D CA 0.694 54.736 54.000 0.070 0.000 0.930 71 D CB 0.371 41.200 40.800 0.047 0.000 1.161 71 D HN 0.519 nan 8.370 nan 0.000 0.447 72 D N -0.354 120.106 120.400 0.099 0.000 11.016 72 D HA -0.181 4.458 4.640 -0.001 0.000 0.364 72 D C -0.544 175.778 176.300 0.037 0.000 3.104 72 D CA 0.738 54.828 54.000 0.149 0.000 2.596 72 D CB 0.272 41.160 40.800 0.148 0.000 1.138 72 D HN 0.382 nan 8.370 nan 0.000 0.943 73 Q N -1.110 118.657 119.800 -0.055 0.000 2.576 73 Q HA 0.786 5.126 4.340 -0.001 0.000 0.249 73 Q C -0.541 175.313 176.000 -0.243 0.000 1.041 73 Q CA -0.969 54.639 55.803 -0.325 0.000 0.928 73 Q CB 2.248 30.507 28.738 -0.799 0.000 1.302 73 Q HN 0.325 nan 8.270 nan 0.000 0.504 74 V N 0.792 120.533 119.914 -0.288 0.000 2.876 74 V HA 0.488 4.608 4.120 -0.001 0.000 0.312 74 V C -1.534 174.468 176.094 -0.154 0.000 1.085 74 V CA -0.813 61.382 62.300 -0.174 0.000 0.945 74 V CB 1.768 33.502 31.823 -0.148 0.000 1.017 74 V HN 0.556 nan 8.190 nan 0.000 0.428 75 L N 5.659 126.835 121.223 -0.078 0.000 2.292 75 L HA 0.466 4.805 4.340 -0.001 0.000 0.284 75 L C -0.507 176.307 176.870 -0.093 0.000 1.065 75 L CA -0.652 54.144 54.840 -0.074 0.000 0.806 75 L CB 1.419 43.435 42.059 -0.072 0.000 1.175 75 L HN 0.487 nan 8.230 nan 0.000 0.431 76 I N 3.063 123.495 120.570 -0.230 0.000 2.421 76 I HA 0.165 4.335 4.170 -0.001 0.000 0.291 76 I C 0.685 176.697 176.117 -0.175 0.000 1.089 76 I CA 0.573 61.596 61.300 -0.461 0.000 1.354 76 I CB 0.717 38.184 38.000 -0.888 0.000 1.413 76 I HN 0.677 nan 8.210 nan 0.000 0.513 77 T N 1.257 115.790 114.554 -0.036 0.000 2.841 77 T HA 0.416 4.766 4.350 -0.001 0.000 0.296 77 T C 0.824 175.557 174.700 0.055 0.000 1.166 77 T CA -0.584 61.533 62.100 0.028 0.000 1.007 77 T CB 1.217 70.034 68.868 -0.085 0.000 1.253 77 T HN 0.605 nan 8.240 nan 0.000 0.511 78 E N 0.020 120.140 120.200 -0.132 0.000 2.204 78 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 78 E C 1.266 177.664 176.600 -0.337 0.000 0.990 78 E CA 1.258 57.529 56.400 -0.215 0.000 0.821 78 E CB -0.513 28.991 29.700 -0.327 0.000 0.750 78 E HN 0.713 nan 8.360 nan 0.000 0.477 79 H N 0.176 119.065 119.070 -0.303 0.000 2.524 79 H HA 0.088 4.644 4.556 -0.001 0.000 0.282 79 H C 1.882 176.845 175.328 -0.608 0.000 1.016 79 H CA 1.195 56.867 56.048 -0.627 0.000 1.270 79 H CB 0.261 29.308 29.762 -1.192 0.000 1.394 79 H HN 0.433 nan 8.280 nan 0.000 0.568 80 G N 0.099 108.804 108.800 -0.157 0.000 3.159 80 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.232 80 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.232 80 G C 0.106 175.024 174.900 0.031 0.000 1.116 80 G CA -0.215 45.000 45.100 0.192 0.000 0.767 80 G HN 0.119 nan 8.290 nan 0.000 0.547 81 D N 1.008 121.307 120.400 -0.170 0.000 2.346 81 D HA 0.118 4.758 4.640 -0.001 0.000 0.260 81 D C 1.143 177.163 176.300 -0.467 0.000 1.252 81 D CA -0.124 53.469 54.000 -0.678 0.000 0.895 81 D CB 0.758 41.331 40.800 -0.378 0.000 1.097 81 D HN 0.060 nan 8.370 nan 0.000 0.489 82 L N 3.208 124.098 121.223 -0.555 0.000 2.667 82 L HA 0.273 4.612 4.340 -0.001 0.000 0.232 82 L C 1.373 178.092 176.870 -0.253 0.000 1.138 82 L CA 0.076 54.736 54.840 -0.301 0.000 0.921 82 L CB -0.496 41.422 42.059 -0.236 0.000 1.180 82 L HN 0.660 nan 8.230 nan 0.000 0.487 83 G N 0.783 109.396 108.800 -0.311 0.000 2.888 83 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.441 83 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.441 83 G C 0.347 175.160 174.900 -0.144 0.000 1.461 83 G CA 0.034 45.021 45.100 -0.189 0.000 0.897 83 G HN 0.503 nan 8.290 nan 0.000 0.547 84 N N -1.233 117.424 118.700 -0.072 0.000 2.713 84 N HA 0.054 4.793 4.740 -0.001 0.000 0.251 84 N C 1.837 177.337 175.510 -0.017 0.000 1.117 84 N CA 3.126 56.155 53.050 -0.035 0.000 0.770 84 N CB -1.057 37.407 38.487 -0.039 0.000 1.137 84 N HN 2.737 nan 8.380 nan 0.000 0.566 85 G N -1.496 107.298 108.800 -0.010 0.000 2.148 85 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.254 85 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.254 85 G C 0.049 174.974 174.900 0.042 0.000 0.981 85 G CA 0.594 45.742 45.100 0.079 0.000 0.670 85 G HN 0.633 nan 8.290 nan 0.000 0.528 86 R N -1.163 119.260 120.500 -0.129 0.000 2.664 86 R HA 0.769 5.108 4.340 -0.001 0.000 0.286 86 R C -0.796 175.229 176.300 -0.459 0.000 0.967 86 R CA -0.613 55.373 56.100 -0.189 0.000 0.933 86 R CB 1.089 31.302 30.300 -0.145 0.000 1.146 86 R HN 0.086 nan 8.270 nan 0.000 0.468 87 F N 1.020 120.594 119.950 -0.628 0.000 2.593 87 F HA 0.393 4.919 4.527 -0.001 0.000 0.320 87 F C -0.238 175.211 175.800 -0.585 0.000 1.060 87 F CA -1.034 56.585 58.000 -0.635 0.000 0.940 87 F CB 1.619 40.161 39.000 -0.764 0.000 1.268 87 F HN 0.076 nan 8.300 nan 0.000 0.475 88 L N 2.540 123.767 121.223 0.006 0.000 2.289 88 L HA 0.392 4.731 4.340 -0.001 0.000 0.285 88 L C -1.120 175.913 176.870 0.270 0.000 1.049 88 L CA -0.203 54.710 54.840 0.122 0.000 0.804 88 L CB 1.220 43.365 42.059 0.145 0.000 1.195 88 L HN 0.609 nan 8.230 nan 0.000 0.428 89 D N 7.247 127.798 120.400 0.252 0.000 2.473 89 D HA 0.328 4.968 4.640 -0.001 0.000 0.226 89 D C -1.803 174.517 176.300 0.033 0.000 1.089 89 D CA -2.092 51.995 54.000 0.146 0.000 0.883 89 D CB 1.637 42.479 40.800 0.071 0.000 1.029 89 D HN 0.330 nan 8.370 nan 0.000 0.517 90 P HA -0.082 nan 4.420 nan 0.000 0.225 90 P C 1.335 178.617 177.300 -0.031 0.000 1.156 90 P CA 0.416 63.503 63.100 -0.023 0.000 0.787 90 P CB 0.589 32.235 31.700 -0.090 0.000 0.802 91 R N 0.232 120.700 120.500 -0.053 0.000 2.075 91 R HA 0.024 4.363 4.340 -0.001 0.000 0.226 91 R C 1.571 177.868 176.300 -0.005 0.000 1.114 91 R CA 1.101 57.183 56.100 -0.029 0.000 0.972 91 R CB -0.283 29.997 30.300 -0.033 0.000 0.869 91 R HN 0.014 nan 8.270 nan 0.000 0.437 92 N N 0.831 119.512 118.700 -0.030 0.000 2.336 92 N HA 0.004 4.744 4.740 -0.001 0.000 0.189 92 N C -0.506 174.999 175.510 -0.009 0.000 1.113 92 N CA 0.296 53.334 53.050 -0.020 0.000 0.858 92 N CB 0.542 38.925 38.487 -0.172 0.000 0.970 92 N HN 0.091 nan 8.380 nan 0.000 0.471 93 K N 0.086 120.484 120.400 -0.002 0.000 3.244 93 K HA -0.172 4.148 4.320 -0.001 0.000 0.270 93 K C -1.150 175.462 176.600 0.020 0.000 1.016 93 K CA 0.352 56.653 56.287 0.023 0.000 0.754 93 K CB -1.199 31.325 32.500 0.040 0.000 1.326 93 K HN 0.163 nan 8.250 nan 0.000 0.465 94 I N -0.397 120.176 120.570 0.005 0.000 2.894 94 I HA 0.336 4.506 4.170 -0.001 0.000 0.302 94 I C -0.306 175.865 176.117 0.090 0.000 1.188 94 I CA -0.293 61.014 61.300 0.012 0.000 1.014 94 I CB 2.191 40.106 38.000 -0.141 0.000 1.242 94 I HN 0.209 nan 8.210 nan 0.000 0.430 95 S N 4.095 119.856 115.700 0.102 0.000 2.621 95 S HA 0.914 5.383 4.470 -0.001 0.000 0.302 95 S C -0.823 173.906 174.600 0.215 0.000 1.093 95 S CA -0.481 57.780 58.200 0.101 0.000 1.017 95 S CB 1.603 64.809 63.200 0.009 0.000 1.077 95 S HN 0.480 nan 8.310 nan 0.000 0.517 96 F N -1.374 118.607 119.950 0.052 0.000 2.645 96 F HA 0.715 5.241 4.527 -0.001 0.000 0.310 96 F C -0.657 175.218 175.800 0.126 0.000 1.102 96 F CA -1.315 56.725 58.000 0.067 0.000 0.952 96 F CB 1.142 40.169 39.000 0.044 0.000 1.326 96 F HN 0.451 nan 8.300 nan 0.000 0.456 97 K N 2.029 122.569 120.400 0.232 0.000 2.249 97 K HA 0.387 4.706 4.320 -0.001 0.000 0.280 97 K C -1.923 174.865 176.600 0.314 0.000 1.033 97 K CA -0.327 56.061 56.287 0.168 0.000 0.946 97 K CB 1.030 33.599 32.500 0.115 0.000 1.005 97 K HN 0.788 nan 8.250 nan 0.000 0.469 98 F N 3.003 122.988 119.950 0.060 0.000 2.536 98 F HA 0.183 4.710 4.527 -0.001 0.000 0.322 98 F C -0.469 175.248 175.800 -0.138 0.000 1.144 98 F CA -1.034 56.965 58.000 -0.001 0.000 0.924 98 F CB 1.347 40.301 39.000 -0.077 0.000 1.181 98 F HN 0.404 nan 8.300 nan 0.000 0.438 99 D N 4.465 124.370 120.400 -0.824 0.000 2.347 99 D HA 0.152 4.792 4.640 -0.001 0.000 0.235 99 D C 0.748 176.406 176.300 -1.070 0.000 1.149 99 D CA 0.163 53.756 54.000 -0.678 0.000 0.850 99 D CB 0.650 41.206 40.800 -0.407 0.000 1.061 99 D HN 0.708 nan 8.370 nan 0.000 0.487 100 H N 2.420 121.174 119.070 -0.526 0.000 2.423 100 H HA 0.004 4.560 4.556 -0.001 0.000 0.297 100 H C 1.715 176.798 175.328 -0.408 0.000 1.075 100 H CA 1.065 56.923 56.048 -0.316 0.000 1.342 100 H CB 0.485 30.292 29.762 0.075 0.000 1.395 100 H HN 0.375 nan 8.280 nan 0.000 0.530 101 L N -0.328 120.667 121.223 -0.380 0.000 2.049 101 L HA -0.059 4.280 4.340 -0.001 0.000 0.203 101 L C 2.391 179.048 176.870 -0.355 0.000 1.074 101 L CA 1.052 55.594 54.840 -0.496 0.000 0.749 101 L CB -0.179 41.529 42.059 -0.585 0.000 0.907 101 L HN 0.136 nan 8.230 nan 0.000 0.439 102 R N 0.503 120.806 120.500 -0.329 0.000 2.299 102 R HA -0.060 4.279 4.340 -0.001 0.000 0.197 102 R C -0.027 176.128 176.300 -0.241 0.000 0.971 102 R CA 0.052 56.008 56.100 -0.241 0.000 1.030 102 R CB 0.280 30.457 30.300 -0.205 0.000 0.932 102 R HN 0.010 nan 8.270 nan 0.000 0.477 103 K N 1.409 121.583 120.400 -0.376 0.000 3.278 103 K HA -0.195 4.125 4.320 -0.001 0.000 0.270 103 K C -1.331 175.164 176.600 -0.175 0.000 0.955 103 K CA 0.922 57.033 56.287 -0.293 0.000 0.723 103 K CB -1.034 31.462 32.500 -0.007 0.000 1.382 103 K HN 0.382 nan 8.250 nan 0.000 0.461 104 E N -0.540 119.446 120.200 -0.357 0.000 2.272 104 E HA 0.623 4.973 4.350 -0.001 0.000 0.269 104 E C -0.714 175.872 176.600 -0.024 0.000 0.877 104 E CA -0.691 55.640 56.400 -0.114 0.000 0.755 104 E CB 1.763 31.399 29.700 -0.107 0.000 1.192 104 E HN 0.315 nan 8.360 nan 0.000 0.422 105 A N 1.934 124.839 122.820 0.142 0.000 2.302 105 A HA 0.738 5.057 4.320 -0.001 0.000 0.285 105 A C -0.315 177.351 177.584 0.137 0.000 1.105 105 A CA -0.232 51.957 52.037 0.253 0.000 0.816 105 A CB 0.829 19.869 19.000 0.067 0.000 1.067 105 A HN 0.574 nan 8.150 nan 0.000 0.489 106 S N -0.058 115.760 115.700 0.196 0.000 2.588 106 S HA 0.514 4.983 4.470 -0.001 0.000 0.269 106 S C -0.773 173.922 174.600 0.159 0.000 1.157 106 S CA 0.155 58.430 58.200 0.126 0.000 0.824 106 S CB 1.357 64.601 63.200 0.073 0.000 1.126 106 S HN 1.635 nan 8.310 nan 0.000 0.464 107 D N 0.254 120.726 120.400 0.119 0.000 2.718 107 D HA -0.069 4.570 4.640 -0.001 0.000 0.242 107 D C -2.654 173.733 176.300 0.146 0.000 1.123 107 D CA 0.303 54.371 54.000 0.114 0.000 0.690 107 D CB -1.022 39.833 40.800 0.093 0.000 1.059 107 D HN 0.473 nan 8.370 nan 0.000 0.429 108 P HA 0.174 nan 4.420 nan 0.000 0.268 108 P C -0.572 176.811 177.300 0.139 0.000 1.204 108 P CA 0.469 63.666 63.100 0.163 0.000 0.768 108 P CB 0.625 32.441 31.700 0.192 0.000 0.842 109 Q N 3.589 123.459 119.800 0.117 0.000 2.331 109 Q HA 0.365 4.705 4.340 -0.001 0.000 0.272 109 Q C -2.585 173.464 176.000 0.081 0.000 1.062 109 Q CA -2.410 53.450 55.803 0.094 0.000 0.806 109 Q CB 1.958 30.739 28.738 0.073 0.000 1.312 109 Q HN 0.263 nan 8.270 nan 0.000 0.431 110 P HA -0.120 nan 4.420 nan 0.000 0.261 110 P C -0.878 176.454 177.300 0.053 0.000 1.173 110 P CA 0.640 63.782 63.100 0.070 0.000 0.760 110 P CB 0.533 32.273 31.700 0.067 0.000 0.783 111 E N 2.157 122.385 120.200 0.047 0.000 2.234 111 E HA 0.117 4.466 4.350 -0.001 0.000 0.266 111 E C -0.788 175.834 176.600 0.037 0.000 0.877 111 E CA -0.626 55.797 56.400 0.038 0.000 0.758 111 E CB 1.606 31.329 29.700 0.038 0.000 1.170 111 E HN 0.385 nan 8.360 nan 0.000 0.415 112 D N 2.235 122.654 120.400 0.032 0.000 2.363 112 D HA 0.012 4.652 4.640 -0.001 0.000 0.263 112 D C 0.180 176.500 176.300 0.034 0.000 1.258 112 D CA 0.632 54.651 54.000 0.031 0.000 0.907 112 D CB 0.820 41.636 40.800 0.026 0.000 1.107 112 D HN 0.251 nan 8.370 nan 0.000 0.495 113 T N 2.990 117.567 114.554 0.038 0.000 3.010 113 T HA -0.007 4.342 4.350 -0.001 0.000 0.257 113 T C 0.242 174.969 174.700 0.045 0.000 1.020 113 T CA -0.318 61.809 62.100 0.045 0.000 0.938 113 T CB 0.361 69.258 68.868 0.047 0.000 1.049 113 T HN 0.328 nan 8.240 nan 0.000 0.522 114 E N 2.206 122.429 120.200 0.039 0.000 2.565 114 E HA 0.207 4.556 4.350 -0.001 0.000 0.268 114 E C -0.055 176.570 176.600 0.040 0.000 1.000 114 E CA 0.551 56.974 56.400 0.039 0.000 0.964 114 E CB 0.616 30.336 29.700 0.032 0.000 0.955 114 E HN 0.287 nan 8.360 nan 0.000 0.459 115 S N -0.282 115.444 115.700 0.043 0.000 2.633 115 S HA 0.427 4.897 4.470 -0.001 0.000 0.271 115 S C -0.350 174.278 174.600 0.047 0.000 1.112 115 S CA -0.004 58.222 58.200 0.043 0.000 0.828 115 S CB 0.537 63.769 63.200 0.052 0.000 1.086 115 S HN 0.391 nan 8.310 nan 0.000 0.461 116 A N 1.533 124.375 122.820 0.036 0.000 2.238 116 A HA 0.275 4.595 4.320 -0.001 0.000 0.208 116 A C 1.283 178.892 177.584 0.042 0.000 1.177 116 A CA 0.540 52.597 52.037 0.034 0.000 0.804 116 A CB -0.342 18.663 19.000 0.008 0.000 0.823 116 A HN 0.616 nan 8.150 nan 0.000 0.482 117 L N -1.193 120.062 121.223 0.055 0.000 2.513 117 L HA 0.151 4.491 4.340 -0.001 0.000 0.222 117 L C 1.999 178.966 176.870 0.160 0.000 1.096 117 L CA 0.874 55.763 54.840 0.082 0.000 0.857 117 L CB -0.531 41.569 42.059 0.067 0.000 1.026 117 L HN 0.196 nan 8.230 nan 0.000 0.469 118 K N 0.336 120.809 120.400 0.122 0.000 2.049 118 K HA -0.262 4.058 4.320 -0.001 0.000 0.219 118 K C 1.811 178.485 176.600 0.124 0.000 1.056 118 K CA 1.952 58.304 56.287 0.108 0.000 0.946 118 K CB -0.113 32.434 32.500 0.079 0.000 0.723 118 K HN 0.480 nan 8.250 nan 0.000 0.453 119 Q N -1.910 117.984 119.800 0.156 0.000 2.230 119 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 119 Q C 2.102 178.138 176.000 0.060 0.000 0.963 119 Q CA 1.194 57.053 55.803 0.094 0.000 0.866 119 Q CB -0.106 28.680 28.738 0.079 0.000 0.931 119 Q HN 0.389 nan 8.270 nan 0.000 0.452 120 W N 0.865 122.151 121.300 -0.022 0.000 2.407 120 W HA -0.001 4.658 4.660 -0.001 0.000 0.305 120 W C 2.362 178.865 176.519 -0.026 0.000 1.196 120 W CA 0.429 57.751 57.345 -0.040 0.000 1.311 120 W CB -0.286 29.160 29.460 -0.024 0.000 1.135 120 W HN 0.043 nan 8.180 nan 0.000 0.514 121 R N 0.683 121.321 120.500 0.231 0.000 2.103 121 R HA -0.196 4.144 4.340 -0.001 0.000 0.242 121 R C 1.388 177.724 176.300 0.060 0.000 1.142 121 R CA 2.215 58.398 56.100 0.138 0.000 0.960 121 R CB -0.633 29.736 30.300 0.116 0.000 0.858 121 R HN 0.114 nan 8.270 nan 0.000 0.439 122 D N -0.222 120.200 120.400 0.036 0.000 2.123 122 D HA -0.071 4.569 4.640 -0.001 0.000 0.200 122 D C 1.702 177.974 176.300 -0.047 0.000 0.976 122 D CA 1.430 55.426 54.000 -0.005 0.000 0.831 122 D CB -0.219 40.578 40.800 -0.006 0.000 0.974 122 D HN 0.336 nan 8.370 nan 0.000 0.469 123 A N 0.211 122.971 122.820 -0.099 0.000 1.898 123 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 123 A C 2.506 180.005 177.584 -0.143 0.000 1.181 123 A CA 1.128 53.063 52.037 -0.169 0.000 0.620 123 A CB -0.887 17.920 19.000 -0.322 0.000 0.819 123 A HN 0.332 nan 8.150 nan 0.000 0.442 124 C N -0.758 118.479 119.300 -0.105 0.000 2.429 124 C HA -0.083 4.376 4.460 -0.001 0.000 0.277 124 C C 2.489 177.468 174.990 -0.018 0.000 1.262 124 C CA 1.276 60.258 59.018 -0.061 0.000 1.733 124 C CB -1.124 26.638 27.740 0.037 0.000 2.010 124 C HN 0.748 nan 8.230 nan 0.000 0.483 125 D N 1.205 121.603 120.400 -0.003 0.000 2.097 125 D HA -0.125 4.514 4.640 -0.001 0.000 0.195 125 D C 2.305 178.607 176.300 0.004 0.000 0.989 125 D CA 2.103 56.106 54.000 0.005 0.000 0.827 125 D CB -0.100 40.697 40.800 -0.004 0.000 0.966 125 D HN 0.559 nan 8.370 nan 0.000 0.456 126 S N -0.208 115.483 115.700 -0.015 0.000 2.383 126 S HA -0.061 4.408 4.470 -0.001 0.000 0.227 126 S C 2.235 176.832 174.600 -0.004 0.000 1.026 126 S CA 1.248 59.441 58.200 -0.011 0.000 0.981 126 S CB -0.595 62.588 63.200 -0.028 0.000 0.818 126 S HN 0.300 nan 8.310 nan 0.000 0.472 127 A N 1.843 124.648 122.820 -0.025 0.000 1.877 127 A HA 0.105 4.424 4.320 -0.001 0.000 0.216 127 A C 2.255 179.863 177.584 0.041 0.000 1.186 127 A CA 1.554 53.582 52.037 -0.015 0.000 0.620 127 A CB -0.964 17.995 19.000 -0.068 0.000 0.822 127 A HN 0.515 nan 8.150 nan 0.000 0.443 128 L N -0.153 121.095 121.223 0.042 0.000 2.083 128 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 128 L C 2.460 179.427 176.870 0.161 0.000 1.083 128 L CA 2.177 57.082 54.840 0.109 0.000 0.752 128 L CB -0.590 41.523 42.059 0.089 0.000 0.899 128 L HN 0.463 nan 8.230 nan 0.000 0.433 129 R N -0.689 119.869 120.500 0.096 0.000 2.091 129 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 129 R C 2.106 178.456 176.300 0.083 0.000 1.136 129 R CA 1.467 57.616 56.100 0.081 0.000 0.959 129 R CB -0.334 29.997 30.300 0.052 0.000 0.856 129 R HN 0.498 nan 8.270 nan 0.000 0.437 130 A N 0.013 122.883 122.820 0.084 0.000 1.898 130 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 130 A C 1.991 179.657 177.584 0.137 0.000 1.181 130 A CA 1.277 53.363 52.037 0.081 0.000 0.620 130 A CB -0.863 18.174 19.000 0.061 0.000 0.819 130 A HN 0.621 nan 8.150 nan 0.000 0.442 131 Y N 0.729 121.070 120.300 0.069 0.000 2.165 131 Y HA -0.204 4.346 4.550 -0.001 0.000 0.286 131 Y C 2.208 178.238 175.900 0.217 0.000 1.155 131 Y CA 2.083 60.255 58.100 0.119 0.000 1.164 131 Y CB -0.344 38.107 38.460 -0.016 0.000 0.978 131 Y HN 0.061 nan 8.280 nan 0.000 0.513 132 V N 0.825 120.803 119.914 0.108 0.000 2.453 132 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 132 V C 2.370 178.481 176.094 0.028 0.000 1.048 132 V CA 1.934 64.278 62.300 0.073 0.000 1.049 132 V CB -0.538 31.334 31.823 0.080 0.000 0.672 132 V HN 0.275 nan 8.190 nan 0.000 0.457 133 K N 0.113 120.512 120.400 -0.001 0.000 2.097 133 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 133 K C 1.795 178.351 176.600 -0.073 0.000 1.049 133 K CA 1.485 57.745 56.287 -0.044 0.000 0.933 133 K CB -0.504 31.977 32.500 -0.033 0.000 0.717 133 K HN 0.465 nan 8.250 nan 0.000 0.442 134 D N -0.369 119.987 120.400 -0.073 0.000 2.162 134 D HA -0.067 4.572 4.640 -0.001 0.000 0.203 134 D C 1.691 177.778 176.300 -0.355 0.000 0.967 134 D CA 1.140 55.031 54.000 -0.181 0.000 0.840 134 D CB -0.102 40.604 40.800 -0.156 0.000 0.972 134 D HN 0.345 nan 8.370 nan 0.000 0.482 135 H N -2.094 116.731 119.070 -0.408 0.000 2.592 135 H HA 0.199 4.754 4.556 -0.001 0.000 0.265 135 H C -0.364 174.501 175.328 -0.771 0.000 0.955 135 H CA 0.281 55.953 56.048 -0.628 0.000 1.175 135 H CB 0.291 29.456 29.762 -0.995 0.000 1.433 135 H HN 0.078 nan 8.280 nan 0.000 0.537 136 Y N -0.736 119.426 120.300 -0.229 0.000 2.425 136 Y HA 0.270 4.819 4.550 -0.001 0.000 0.344 136 Y C -1.685 174.094 175.900 -0.202 0.000 0.969 136 Y CA -2.694 55.274 58.100 -0.219 0.000 1.052 136 Y CB 1.838 40.168 38.460 -0.217 0.000 1.215 136 Y HN -0.084 nan 8.280 nan 0.000 0.451 137 P HA -0.048 nan 4.420 nan 0.000 0.216 137 P C -0.389 176.835 177.300 -0.127 0.000 1.153 137 P CA 1.464 64.513 63.100 -0.085 0.000 0.844 137 P CB 0.346 32.007 31.700 -0.065 0.000 0.787 138 N N -1.113 117.497 118.700 -0.150 0.000 2.553 138 N HA 0.284 5.023 4.740 -0.001 0.000 0.298 138 N C 0.194 175.418 175.510 -0.477 0.000 1.596 138 N CA -0.273 52.592 53.050 -0.308 0.000 0.910 138 N CB 0.724 39.040 38.487 -0.285 0.000 1.336 138 N HN -0.004 nan 8.380 nan 0.000 0.497 139 G N 0.039 108.597 108.800 -0.404 0.000 2.507 139 G HA2 0.550 4.510 3.960 -0.001 0.000 0.271 139 G HA3 0.550 4.510 3.960 -0.001 0.000 0.271 139 G C -0.844 173.648 174.900 -0.679 0.000 1.189 139 G CA 0.062 44.924 45.100 -0.397 0.000 0.859 139 G HN 0.110 nan 8.290 nan 0.000 0.542 140 F N -0.627 119.300 119.950 -0.038 0.000 2.601 140 F HA 0.553 5.080 4.527 -0.001 0.000 0.309 140 F C 0.357 176.161 175.800 0.006 0.000 1.089 140 F CA -0.940 57.056 58.000 -0.006 0.000 0.940 140 F CB 2.075 41.081 39.000 0.011 0.000 1.273 140 F HN 0.766 nan 8.300 nan 0.000 0.450 141 C N -0.482 118.941 119.300 0.204 0.000 2.994 141 C HA 0.967 5.427 4.460 -0.001 0.000 0.305 141 C C -0.946 174.072 174.990 0.046 0.000 1.251 141 C CA -0.584 58.506 59.018 0.121 0.000 1.478 141 C CB 1.389 29.199 27.740 0.117 0.000 1.922 141 C HN 0.872 nan 8.230 nan 0.000 0.472 142 T N 2.049 116.587 114.554 -0.027 0.000 2.928 142 T HA 0.629 4.978 4.350 -0.001 0.000 0.296 142 T C -0.869 173.673 174.700 -0.264 0.000 1.000 142 T CA -0.339 61.646 62.100 -0.190 0.000 0.989 142 T CB 1.610 70.320 68.868 -0.264 0.000 1.005 142 T HN 0.810 nan 8.240 nan 0.000 0.442 143 V N 4.008 123.739 119.914 -0.305 0.000 2.448 143 V HA 0.525 4.645 4.120 -0.001 0.000 0.295 143 V C -1.258 174.676 176.094 -0.268 0.000 1.025 143 V CA -0.927 61.272 62.300 -0.168 0.000 0.859 143 V CB 1.021 32.839 31.823 -0.009 0.000 0.988 143 V HN 0.823 nan 8.190 nan 0.000 0.431 144 Y N 1.708 122.032 120.300 0.041 0.000 2.420 144 Y HA 0.753 5.303 4.550 -0.001 0.000 0.334 144 Y C 0.773 176.706 175.900 0.055 0.000 1.094 144 Y CA -0.724 57.399 58.100 0.039 0.000 1.126 144 Y CB 2.192 40.659 38.460 0.012 0.000 1.217 144 Y HN 0.686 nan 8.280 nan 0.000 0.462 145 G N 3.101 112.029 108.800 0.213 0.000 2.728 145 G HA2 0.604 4.564 3.960 -0.001 0.000 0.296 145 G HA3 0.604 4.564 3.960 -0.001 0.000 0.296 145 G C -1.371 173.605 174.900 0.127 0.000 1.401 145 G CA -0.816 44.378 45.100 0.157 0.000 1.007 145 G HN 0.588 nan 8.290 nan 0.000 0.527 146 K N 0.005 120.465 120.400 0.101 0.000 2.533 146 K HA 0.697 5.017 4.320 -0.001 0.000 0.272 146 K C -0.990 175.636 176.600 0.043 0.000 0.985 146 K CA -0.948 55.380 56.287 0.068 0.000 0.876 146 K CB 1.783 34.323 32.500 0.067 0.000 1.452 146 K HN 0.190 nan 8.250 nan 0.000 0.439 147 S N 1.181 116.898 115.700 0.028 0.000 2.420 147 S HA 0.392 4.861 4.470 -0.001 0.000 0.313 147 S C -0.676 173.932 174.600 0.012 0.000 1.079 147 S CA -0.702 57.507 58.200 0.014 0.000 1.104 147 S CB 0.096 63.300 63.200 0.006 0.000 0.969 147 S HN 0.454 nan 8.310 nan 0.000 0.471 148 I N 3.152 123.729 120.570 0.011 0.000 2.406 148 I HA 0.331 4.501 4.170 -0.001 0.000 0.290 148 I C -0.579 175.539 176.117 0.002 0.000 0.999 148 I CA -0.167 61.138 61.300 0.008 0.000 1.124 148 I CB 1.014 39.021 38.000 0.013 0.000 1.289 148 I HN 0.578 nan 8.210 nan 0.000 0.441 149 D N 5.381 125.780 120.400 -0.001 0.000 2.837 149 D HA -0.202 4.438 4.640 -0.001 0.000 0.230 149 D C 1.208 177.505 176.300 -0.005 0.000 1.152 149 D CA 1.430 55.428 54.000 -0.004 0.000 0.736 149 D CB -1.425 39.373 40.800 -0.005 0.000 1.084 149 D HN 1.131 nan 8.370 nan 0.000 0.429 150 G N -1.215 107.582 108.800 -0.004 0.000 2.328 150 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.256 150 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.256 150 G C 0.228 175.122 174.900 -0.010 0.000 1.014 150 G CA 0.519 45.615 45.100 -0.007 0.000 0.620 150 G HN 0.440 nan 8.290 nan 0.000 0.530 151 Q N 1.214 121.009 119.800 -0.008 0.000 2.313 151 Q HA 0.274 4.614 4.340 -0.001 0.000 0.266 151 Q C 0.246 176.241 176.000 -0.008 0.000 0.989 151 Q CA 0.137 55.935 55.803 -0.009 0.000 0.890 151 Q CB 0.785 29.521 28.738 -0.003 0.000 1.200 151 Q HN 0.486 nan 8.270 nan 0.000 0.396 152 Q N 2.049 121.835 119.800 -0.023 0.000 2.296 152 Q HA 0.221 4.561 4.340 -0.001 0.000 0.263 152 Q C -0.487 175.517 176.000 0.008 0.000 1.026 152 Q CA 0.319 56.106 55.803 -0.027 0.000 0.912 152 Q CB 0.610 29.296 28.738 -0.087 0.000 1.198 152 Q HN 0.411 nan 8.270 nan 0.000 0.407 153 T N 3.218 117.796 114.554 0.041 0.000 2.848 153 T HA 0.508 4.858 4.350 -0.001 0.000 0.285 153 T C 0.022 174.802 174.700 0.134 0.000 0.995 153 T CA -0.607 61.543 62.100 0.083 0.000 0.970 153 T CB 1.202 70.101 68.868 0.052 0.000 0.976 153 T HN 0.294 nan 8.240 nan 0.000 0.441 154 I N 3.551 124.256 120.570 0.225 0.000 2.336 154 I HA 0.436 4.606 4.170 -0.001 0.000 0.292 154 I C -0.180 176.103 176.117 0.277 0.000 0.991 154 I CA -0.838 60.632 61.300 0.282 0.000 1.227 154 I CB 1.181 39.423 38.000 0.404 0.000 1.366 154 I HN 0.627 nan 8.210 nan 0.000 0.466 155 I N 5.639 126.331 120.570 0.204 0.000 2.382 155 I HA 0.417 4.587 4.170 -0.001 0.000 0.285 155 I C 0.203 176.448 176.117 0.214 0.000 1.007 155 I CA -0.452 60.923 61.300 0.125 0.000 1.142 155 I CB 1.683 39.592 38.000 -0.153 0.000 1.289 155 I HN 0.608 nan 8.210 nan 0.000 0.453 156 A N 6.075 129.066 122.820 0.284 0.000 2.260 156 A HA 0.657 4.976 4.320 -0.001 0.000 0.314 156 A C -0.671 177.092 177.584 0.297 0.000 1.257 156 A CA -0.313 51.898 52.037 0.290 0.000 0.871 156 A CB 0.497 19.719 19.000 0.369 0.000 1.166 156 A HN 0.766 nan 8.150 nan 0.000 0.522 157 C N 3.036 122.456 119.300 0.200 0.000 2.379 157 C HA 0.699 5.158 4.460 -0.001 0.000 0.323 157 C C -0.065 175.050 174.990 0.208 0.000 1.262 157 C CA -0.445 58.666 59.018 0.155 0.000 1.581 157 C CB -0.093 27.517 27.740 -0.217 0.000 2.221 157 C HN 0.732 nan 8.230 nan 0.000 0.497 158 I N 2.922 123.720 120.570 0.379 0.000 2.498 158 I HA 0.479 4.648 4.170 -0.001 0.000 0.290 158 I C -0.328 176.055 176.117 0.443 0.000 1.032 158 I CA -0.178 61.321 61.300 0.331 0.000 1.073 158 I CB 1.637 39.834 38.000 0.327 0.000 1.251 158 I HN 0.578 nan 8.210 nan 0.000 0.426 159 E N 4.351 124.752 120.200 0.334 0.000 2.266 159 E HA 0.614 4.964 4.350 -0.001 0.000 0.268 159 E C -1.811 174.935 176.600 0.243 0.000 0.879 159 E CA -0.336 56.301 56.400 0.395 0.000 0.762 159 E CB 2.538 32.504 29.700 0.445 0.000 1.199 159 E HN 0.524 nan 8.360 nan 0.000 0.422 160 S N 3.179 119.060 115.700 0.302 0.000 2.543 160 S HA 0.471 4.940 4.470 -0.001 0.000 0.271 160 S C -1.396 173.368 174.600 0.273 0.000 1.148 160 S CA -0.682 57.624 58.200 0.177 0.000 0.914 160 S CB 0.608 63.884 63.200 0.126 0.000 1.096 160 S HN 0.619 nan 8.310 nan 0.000 0.471 161 H N 1.953 121.072 119.070 0.083 0.000 2.985 161 H HA 0.703 5.259 4.556 -0.001 0.000 0.360 161 H C -1.550 173.714 175.328 -0.107 0.000 1.221 161 H CA -0.866 55.177 56.048 -0.009 0.000 1.121 161 H CB 1.765 31.386 29.762 -0.234 0.000 1.854 161 H HN 0.479 nan 8.280 nan 0.000 0.551 162 Q N 1.571 121.444 119.800 0.123 0.000 2.295 162 Q HA 0.360 4.700 4.340 -0.001 0.000 0.259 162 Q C -2.193 173.964 176.000 0.261 0.000 0.966 162 Q CA -0.452 55.425 55.803 0.124 0.000 0.763 162 Q CB 1.020 29.960 28.738 0.337 0.000 1.283 162 Q HN 0.407 nan 8.270 nan 0.000 0.445 163 F N 2.550 122.595 119.950 0.159 0.000 2.411 163 F HA 0.467 4.994 4.527 -0.001 0.000 0.352 163 F C 0.147 175.782 175.800 -0.275 0.000 1.123 163 F CA -0.623 57.376 58.000 -0.001 0.000 1.044 163 F CB 1.700 40.755 39.000 0.092 0.000 1.135 163 F HN 0.495 nan 8.300 nan 0.000 0.461 164 Q N 5.096 124.658 119.800 -0.398 0.000 3.230 164 Q HA 0.184 4.523 4.340 -0.001 0.000 0.303 164 Q C -2.022 173.656 176.000 -0.536 0.000 0.884 164 Q CA -1.523 53.916 55.803 -0.607 0.000 0.859 164 Q CB 1.855 29.918 28.738 -1.125 0.000 1.432 164 Q HN 0.296 nan 8.270 nan 0.000 0.403 165 P HA -0.182 nan 4.420 nan 0.000 0.218 165 P C 0.824 177.830 177.300 -0.490 0.000 1.148 165 P CA 1.156 64.120 63.100 -0.227 0.000 0.822 165 P CB 0.508 32.156 31.700 -0.085 0.000 0.784 166 K N -0.053 120.075 120.400 -0.452 0.000 2.283 166 K HA -0.077 4.242 4.320 -0.001 0.000 0.202 166 K C 1.238 177.408 176.600 -0.717 0.000 1.048 166 K CA 1.128 57.091 56.287 -0.541 0.000 0.948 166 K CB -0.654 31.666 32.500 -0.300 0.000 0.742 166 K HN 0.229 nan 8.250 nan 0.000 0.458 167 N N -0.543 117.805 118.700 -0.586 0.000 2.235 167 N HA 0.178 4.918 4.740 -0.001 0.000 0.209 167 N C -0.963 174.384 175.510 -0.270 0.000 1.122 167 N CA -0.154 52.698 53.050 -0.330 0.000 0.845 167 N CB 0.151 38.619 38.487 -0.032 0.000 1.004 167 N HN -0.014 nan 8.380 nan 0.000 0.499 168 F N 0.014 119.659 119.950 -0.509 0.000 3.074 168 F HA -0.233 4.294 4.527 -0.001 0.000 0.287 168 F C -0.389 174.829 175.800 -0.970 0.000 0.932 168 F CA 0.254 57.571 58.000 -1.139 0.000 0.995 168 F CB -1.757 36.561 39.000 -1.137 0.000 0.966 168 F HN 0.264 nan 8.300 nan 0.000 0.721 169 W N -0.609 120.492 121.300 -0.332 0.000 3.248 169 W HA 0.716 5.376 4.660 -0.001 0.000 0.311 169 W C -1.432 175.228 176.519 0.236 0.000 1.258 169 W CA -0.881 56.482 57.345 0.030 0.000 1.191 169 W CB 1.270 30.822 29.460 0.154 0.000 1.389 169 W HN -0.112 nan 8.180 nan 0.000 0.561 170 N N 0.248 119.358 118.700 0.682 0.000 2.396 170 N HA 0.641 5.381 4.740 -0.001 0.000 0.275 170 N C -1.066 174.884 175.510 0.733 0.000 1.218 170 N CA -0.460 52.976 53.050 0.643 0.000 0.812 170 N CB 2.451 41.212 38.487 0.456 0.000 1.592 170 N HN 0.801 nan 8.380 nan 0.000 0.480 171 G N -0.033 109.202 108.800 0.726 0.000 2.690 171 G HA2 0.696 4.655 3.960 -0.001 0.000 0.293 171 G HA3 0.696 4.655 3.960 -0.001 0.000 0.293 171 G C -1.418 173.806 174.900 0.541 0.000 1.399 171 G CA -0.524 44.921 45.100 0.575 0.000 0.890 171 G HN 0.545 nan 8.290 nan 0.000 0.485 172 R N 0.136 120.910 120.500 0.456 0.000 2.566 172 R HA 0.421 4.761 4.340 -0.001 0.000 0.271 172 R C -1.915 174.637 176.300 0.421 0.000 1.071 172 R CA -0.920 55.442 56.100 0.437 0.000 0.915 172 R CB 2.057 32.596 30.300 0.398 0.000 1.228 172 R HN 0.607 nan 8.270 nan 0.000 0.449 173 W N 5.787 127.239 121.300 0.253 0.000 2.551 173 W HA 0.576 5.236 4.660 -0.001 0.000 0.330 173 W C -1.415 175.222 176.519 0.197 0.000 1.063 173 W CA -0.786 56.708 57.345 0.247 0.000 1.222 173 W CB 1.509 31.162 29.460 0.322 0.000 1.349 173 W HN 0.615 nan 8.180 nan 0.000 0.536 174 R N 3.262 123.586 120.500 -0.294 0.000 2.621 174 R HA 0.446 4.785 4.340 -0.001 0.000 0.284 174 R C -0.814 175.235 176.300 -0.418 0.000 0.998 174 R CA -0.555 55.435 56.100 -0.183 0.000 0.895 174 R CB 2.372 32.460 30.300 -0.353 0.000 1.195 174 R HN 0.471 nan 8.270 nan 0.000 0.450 175 S N 0.704 116.476 115.700 0.119 0.000 2.541 175 S HA 0.463 4.932 4.470 -0.001 0.000 0.280 175 S C -0.959 173.878 174.600 0.394 0.000 1.112 175 S CA -0.957 57.363 58.200 0.201 0.000 0.925 175 S CB 2.406 65.975 63.200 0.614 0.000 1.067 175 S HN 0.660 nan 8.310 nan 0.000 0.479 176 E N 1.752 122.048 120.200 0.159 0.000 2.244 176 E HA 0.414 4.763 4.350 -0.001 0.000 0.260 176 E C -2.028 174.532 176.600 -0.066 0.000 0.884 176 E CA -0.557 55.976 56.400 0.222 0.000 0.777 176 E CB 1.077 30.954 29.700 0.296 0.000 1.197 176 E HN 0.736 nan 8.360 nan 0.000 0.416 177 W N 3.784 125.104 121.300 0.033 0.000 2.587 177 W HA 0.430 5.090 4.660 -0.001 0.000 0.324 177 W C -0.334 176.035 176.519 -0.250 0.000 1.040 177 W CA -0.685 56.563 57.345 -0.161 0.000 1.222 177 W CB 1.682 31.085 29.460 -0.095 0.000 1.381 177 W HN 0.233 nan 8.180 nan 0.000 0.483 178 K N 3.594 123.842 120.400 -0.253 0.000 2.394 178 K HA 0.473 4.793 4.320 -0.001 0.000 0.260 178 K C -1.384 174.955 176.600 -0.436 0.000 0.967 178 K CA -0.806 55.351 56.287 -0.215 0.000 0.855 178 K CB 1.370 33.789 32.500 -0.136 0.000 1.101 178 K HN 0.224 nan 8.250 nan 0.000 0.433 179 F N 1.263 121.169 119.950 -0.073 0.000 2.361 179 F HA 0.227 4.754 4.527 -0.001 0.000 0.364 179 F C 0.425 176.204 175.800 -0.035 0.000 1.117 179 F CA -0.729 57.170 58.000 -0.170 0.000 1.071 179 F CB 1.776 40.462 39.000 -0.523 0.000 1.188 179 F HN 0.259 nan 8.300 nan 0.000 0.464 180 T N 5.355 119.965 114.554 0.094 0.000 2.781 180 T HA 0.418 4.768 4.350 -0.001 0.000 0.305 180 T C 0.025 174.777 174.700 0.086 0.000 1.001 180 T CA -0.350 61.791 62.100 0.069 0.000 0.950 180 T CB 0.037 68.917 68.868 0.021 0.000 0.955 180 T HN 0.174 nan 8.240 nan 0.000 0.471 181 I N 4.491 125.105 120.570 0.072 0.000 2.452 181 I HA 0.219 4.389 4.170 -0.001 0.000 0.287 181 I C 0.954 177.065 176.117 -0.009 0.000 1.079 181 I CA 0.332 61.653 61.300 0.035 0.000 1.387 181 I CB 0.649 38.593 38.000 -0.093 0.000 1.404 181 I HN 0.652 nan 8.210 nan 0.000 0.522 182 T N 4.096 118.659 114.554 0.015 0.000 3.298 182 T HA 0.406 4.756 4.350 -0.001 0.000 0.318 182 T C -2.539 172.170 174.700 0.014 0.000 1.165 182 T CA -1.877 60.225 62.100 0.003 0.000 1.557 182 T CB 0.421 69.298 68.868 0.014 0.000 0.898 182 T HN 0.096 nan 8.240 nan 0.000 0.585 183 P HA 0.091 nan 4.420 nan 0.000 0.263 183 P C -1.782 175.533 177.300 0.025 0.000 1.168 183 P CA -0.580 62.531 63.100 0.018 0.000 0.759 183 P CB 0.194 31.894 31.700 -0.000 0.000 0.782 184 P HA 0.126 nan 4.420 nan 0.000 0.258 184 P C -0.653 176.692 177.300 0.074 0.000 1.416 184 P CA 0.410 63.542 63.100 0.053 0.000 0.927 184 P CB 0.296 32.024 31.700 0.047 0.000 1.444 185 T N 0.298 114.897 114.554 0.075 0.000 2.886 185 T HA 0.661 5.010 4.350 -0.001 0.000 0.292 185 T C -0.684 174.087 174.700 0.118 0.000 1.012 185 T CA -0.462 61.697 62.100 0.099 0.000 0.982 185 T CB 2.093 71.007 68.868 0.076 0.000 1.018 185 T HN -0.042 nan 8.240 nan 0.000 0.451 186 A N 3.107 126.036 122.820 0.181 0.000 2.305 186 A HA 0.661 4.981 4.320 -0.001 0.000 0.322 186 A C -0.116 177.556 177.584 0.146 0.000 1.187 186 A CA -0.791 51.369 52.037 0.205 0.000 0.825 186 A CB 0.621 19.852 19.000 0.386 0.000 1.164 186 A HN 0.621 nan 8.150 nan 0.000 0.498 187 Q N 1.194 121.046 119.800 0.087 0.000 2.288 187 Q HA 0.385 4.724 4.340 -0.001 0.000 0.258 187 Q C -0.713 175.268 176.000 -0.032 0.000 0.957 187 Q CA -0.092 55.729 55.803 0.030 0.000 0.919 187 Q CB 1.534 30.277 28.738 0.007 0.000 1.185 187 Q HN 0.420 nan 8.270 nan 0.000 0.408 188 V N 1.643 121.518 119.914 -0.065 0.000 2.384 188 V HA 0.726 4.845 4.120 -0.001 0.000 0.287 188 V C -0.311 175.669 176.094 -0.190 0.000 1.020 188 V CA -0.771 61.405 62.300 -0.206 0.000 0.850 188 V CB 1.418 33.184 31.823 -0.095 0.000 0.987 188 V HN 0.814 nan 8.190 nan 0.000 0.436 189 A N 4.053 126.706 122.820 -0.278 0.000 2.386 189 A HA 1.035 5.355 4.320 -0.001 0.000 0.311 189 A C -0.338 176.993 177.584 -0.422 0.000 1.068 189 A CA -0.198 51.675 52.037 -0.273 0.000 0.743 189 A CB 1.879 20.764 19.000 -0.192 0.000 1.258 189 A HN 1.520 nan 8.150 nan 0.000 0.429 190 A N 0.837 123.328 122.820 -0.548 0.000 2.594 190 A HA 0.735 5.054 4.320 -0.001 0.000 0.295 190 A C -1.508 175.714 177.584 -0.603 0.000 1.071 190 A CA -0.455 51.076 52.037 -0.843 0.000 0.685 190 A CB 1.429 19.235 19.000 -1.991 0.000 1.285 190 A HN 1.459 nan 8.150 nan 0.000 0.405 191 V N 1.920 121.520 119.914 -0.524 0.000 2.483 191 V HA 0.490 4.609 4.120 -0.001 0.000 0.297 191 V C -0.615 175.239 176.094 -0.400 0.000 1.027 191 V CA -0.286 61.792 62.300 -0.370 0.000 0.855 191 V CB 1.306 32.979 31.823 -0.250 0.000 0.995 191 V HN 0.734 nan 8.190 nan 0.000 0.424 192 L N 4.648 125.612 121.223 -0.432 0.000 2.317 192 L HA 0.703 5.042 4.340 -0.001 0.000 0.281 192 L C -0.252 176.342 176.870 -0.460 0.000 1.024 192 L CA -0.638 53.895 54.840 -0.512 0.000 0.810 192 L CB 1.656 43.367 42.059 -0.581 0.000 1.240 192 L HN 0.530 nan 8.230 nan 0.000 0.427 193 K N 4.099 124.174 120.400 -0.543 0.000 2.468 193 K HA 0.727 5.046 4.320 -0.001 0.000 0.252 193 K C -1.377 175.075 176.600 -0.247 0.000 0.932 193 K CA -0.532 55.590 56.287 -0.275 0.000 0.794 193 K CB 3.047 35.397 32.500 -0.251 0.000 1.241 193 K HN 0.438 nan 8.250 nan 0.000 0.428 194 I N 1.754 122.342 120.570 0.031 0.000 2.647 194 I HA 0.313 4.483 4.170 -0.001 0.000 0.295 194 I C -0.986 175.230 176.117 0.166 0.000 1.078 194 I CA -0.742 60.652 61.300 0.158 0.000 1.048 194 I CB 2.434 40.594 38.000 0.267 0.000 1.239 194 I HN 0.519 nan 8.210 nan 0.000 0.421 195 Q N 4.737 124.661 119.800 0.207 0.000 2.289 195 Q HA 0.689 5.028 4.340 -0.001 0.000 0.270 195 Q C -2.161 174.009 176.000 0.283 0.000 1.038 195 Q CA -0.567 55.361 55.803 0.209 0.000 0.812 195 Q CB 2.973 31.812 28.738 0.170 0.000 1.300 195 Q HN 0.513 nan 8.270 nan 0.000 0.427 196 V N 3.301 123.388 119.914 0.289 0.000 2.709 196 V HA 0.449 4.569 4.120 -0.001 0.000 0.308 196 V C -1.041 175.305 176.094 0.419 0.000 1.062 196 V CA -0.681 61.833 62.300 0.356 0.000 0.901 196 V CB 1.955 33.954 31.823 0.294 0.000 1.003 196 V HN 0.820 nan 8.190 nan 0.000 0.425 197 H N 3.784 123.080 119.070 0.376 0.000 2.658 197 H HA 0.509 5.065 4.556 -0.001 0.000 0.337 197 H C -2.148 173.522 175.328 0.570 0.000 1.009 197 H CA -0.536 55.750 56.048 0.396 0.000 1.231 197 H CB 1.727 31.682 29.762 0.321 0.000 1.508 197 H HN 0.725 nan 8.280 nan 0.000 0.517 198 Y N 6.275 126.733 120.300 0.263 0.000 2.341 198 Y HA 0.217 4.766 4.550 -0.001 0.000 0.338 198 Y C -1.250 174.715 175.900 0.108 0.000 0.965 198 Y CA -0.712 57.483 58.100 0.159 0.000 1.108 198 Y CB 0.782 39.317 38.460 0.125 0.000 1.180 198 Y HN 0.682 nan 8.280 nan 0.000 0.458 199 Y N 2.406 122.318 120.300 -0.647 0.000 2.777 199 Y HA 0.391 4.941 4.550 -0.001 0.000 0.248 199 Y C -0.408 175.181 175.900 -0.519 0.000 1.127 199 Y CA -0.910 56.938 58.100 -0.420 0.000 1.149 199 Y CB -0.273 37.992 38.460 -0.324 0.000 1.230 199 Y HN 0.536 nan 8.280 nan 0.000 0.586 200 E N 2.781 122.419 120.200 -0.937 0.000 2.159 200 E HA 0.017 4.367 4.350 -0.001 0.000 0.272 200 E C -0.316 176.073 176.600 -0.351 0.000 1.138 200 E CA 0.149 56.054 56.400 -0.825 0.000 0.915 200 E CB 0.088 29.462 29.700 -0.543 0.000 1.028 200 E HN 0.411 nan 8.360 nan 0.000 0.423 201 D N 3.021 123.216 120.400 -0.341 0.000 2.686 201 D HA -0.195 4.444 4.640 -0.001 0.000 0.235 201 D C -0.095 176.190 176.300 -0.025 0.000 1.160 201 D CA 1.468 55.384 54.000 -0.139 0.000 0.645 201 D CB -1.115 39.627 40.800 -0.096 0.000 1.039 201 D HN 0.723 nan 8.370 nan 0.000 0.423 202 G N -0.282 108.519 108.800 0.002 0.000 2.325 202 G HA2 0.399 4.359 3.960 -0.001 0.000 0.295 202 G HA3 0.399 4.359 3.960 -0.001 0.000 0.295 202 G C -1.688 173.304 174.900 0.153 0.000 1.274 202 G CA -0.405 44.747 45.100 0.087 0.000 0.857 202 G HN 0.203 nan 8.290 nan 0.000 0.499 203 N N -0.568 118.251 118.700 0.198 0.000 2.594 203 N HA 0.516 5.256 4.740 -0.001 0.000 0.280 203 N C -1.574 174.104 175.510 0.280 0.000 1.156 203 N CA -0.289 52.937 53.050 0.293 0.000 0.831 203 N CB 1.774 40.395 38.487 0.222 0.000 1.379 203 N HN 0.542 nan 8.380 nan 0.000 0.536 204 V N 3.341 123.479 119.914 0.373 0.000 2.540 204 V HA 0.558 4.678 4.120 -0.001 0.000 0.302 204 V C -0.501 175.806 176.094 0.354 0.000 1.035 204 V CA -0.554 61.922 62.300 0.293 0.000 0.873 204 V CB 1.775 33.749 31.823 0.252 0.000 0.992 204 V HN 0.563 nan 8.190 nan 0.000 0.428 205 Q N 3.293 123.234 119.800 0.235 0.000 2.347 205 Q HA 0.570 4.909 4.340 -0.001 0.000 0.271 205 Q C -1.454 174.638 176.000 0.153 0.000 1.064 205 Q CA -0.948 54.989 55.803 0.224 0.000 0.800 205 Q CB 3.224 32.051 28.738 0.149 0.000 1.304 205 Q HN 0.596 nan 8.270 nan 0.000 0.438 206 L N 2.610 123.938 121.223 0.175 0.000 2.264 206 L HA 0.490 4.830 4.340 -0.001 0.000 0.289 206 L C -1.383 175.568 176.870 0.135 0.000 1.044 206 L CA -0.292 54.631 54.840 0.138 0.000 0.807 206 L CB 1.375 43.546 42.059 0.187 0.000 1.192 206 L HN 0.422 nan 8.230 nan 0.000 0.425 207 V N 4.750 124.723 119.914 0.098 0.000 2.483 207 V HA 0.713 4.833 4.120 -0.001 0.000 0.297 207 V C -0.303 175.854 176.094 0.105 0.000 1.027 207 V CA -0.297 62.062 62.300 0.099 0.000 0.855 207 V CB 1.486 33.350 31.823 0.068 0.000 0.995 207 V HN 0.875 nan 8.190 nan 0.000 0.424 208 S N 3.578 119.363 115.700 0.141 0.000 2.556 208 S HA 0.887 5.357 4.470 -0.001 0.000 0.271 208 S C -1.346 173.389 174.600 0.226 0.000 1.135 208 S CA -0.512 57.788 58.200 0.166 0.000 0.858 208 S CB 1.663 64.981 63.200 0.195 0.000 1.114 208 S HN 1.229 nan 8.310 nan 0.000 0.468 209 H N 0.417 119.525 119.070 0.064 0.000 3.068 209 H HA 0.712 5.268 4.556 -0.001 0.000 0.342 209 H C -1.414 173.810 175.328 -0.172 0.000 1.284 209 H CA -0.874 55.124 56.048 -0.082 0.000 1.181 209 H CB 1.217 30.899 29.762 -0.132 0.000 1.898 209 H HN 0.602 nan 8.280 nan 0.000 0.540 210 K N 1.742 121.912 120.400 -0.383 0.000 2.468 210 K HA 0.294 4.614 4.320 -0.001 0.000 0.252 210 K C -1.604 174.819 176.600 -0.295 0.000 0.932 210 K CA -0.848 55.182 56.287 -0.429 0.000 0.794 210 K CB 1.723 33.834 32.500 -0.648 0.000 1.241 210 K HN 0.719 nan 8.250 nan 0.000 0.428 211 D N 4.004 124.285 120.400 -0.198 0.000 2.177 211 D HA 0.330 4.969 4.640 -0.001 0.000 0.247 211 D C -0.071 176.099 176.300 -0.216 0.000 1.063 211 D CA -0.228 53.660 54.000 -0.186 0.000 0.867 211 D CB 1.183 41.920 40.800 -0.104 0.000 1.168 211 D HN 0.335 nan 8.370 nan 0.000 0.445 212 I N 1.458 121.852 120.570 -0.293 0.000 2.441 212 I HA 0.288 4.458 4.170 -0.001 0.000 0.295 212 I C -0.004 175.992 176.117 -0.202 0.000 0.994 212 I CA -0.580 60.572 61.300 -0.247 0.000 1.144 212 I CB 1.693 39.469 38.000 -0.373 0.000 1.314 212 I HN 0.266 nan 8.210 nan 0.000 0.445 213 Q N 4.398 124.137 119.800 -0.101 0.000 2.304 213 Q HA 0.504 4.844 4.340 -0.001 0.000 0.270 213 Q C -1.852 174.139 176.000 -0.015 0.000 1.035 213 Q CA -0.364 55.396 55.803 -0.072 0.000 0.781 213 Q CB 2.487 31.189 28.738 -0.059 0.000 1.261 213 Q HN 0.691 nan 8.270 nan 0.000 0.444 214 D N 0.498 120.898 120.400 -0.000 0.000 2.851 214 D HA 0.531 5.170 4.640 -0.001 0.000 0.339 214 D C -1.749 174.581 176.300 0.050 0.000 1.347 214 D CA 0.018 54.046 54.000 0.047 0.000 0.888 214 D CB 1.993 42.856 40.800 0.104 0.000 1.431 214 D HN 0.544 nan 8.370 nan 0.000 0.509 215 S N -0.761 114.989 115.700 0.084 0.000 2.537 215 S HA 0.756 5.226 4.470 -0.001 0.000 0.270 215 S C -1.070 173.616 174.600 0.144 0.000 1.142 215 S CA -0.646 57.616 58.200 0.102 0.000 0.870 215 S CB 1.143 64.389 63.200 0.078 0.000 1.112 215 S HN 0.814 nan 8.310 nan 0.000 0.466 216 V N -0.907 119.124 119.914 0.194 0.000 3.007 216 V HA 0.645 4.764 4.120 -0.001 0.000 0.311 216 V C -0.746 175.474 176.094 0.210 0.000 1.120 216 V CA -1.104 61.331 62.300 0.225 0.000 0.980 216 V CB 1.705 33.737 31.823 0.348 0.000 1.033 216 V HN 0.925 nan 8.190 nan 0.000 0.429 217 Q N 1.251 121.148 119.800 0.161 0.000 2.337 217 Q HA 0.415 4.755 4.340 -0.001 0.000 0.270 217 Q C -0.384 175.710 176.000 0.156 0.000 1.002 217 Q CA 0.188 56.070 55.803 0.130 0.000 0.888 217 Q CB 1.990 30.780 28.738 0.087 0.000 1.222 217 Q HN 0.779 nan 8.270 nan 0.000 0.400 218 V N 2.136 122.141 119.914 0.152 0.000 2.547 218 V HA 0.542 4.662 4.120 -0.001 0.000 0.299 218 V C -0.155 176.028 176.094 0.148 0.000 1.040 218 V CA 0.177 62.583 62.300 0.177 0.000 0.913 218 V CB 1.929 33.866 31.823 0.191 0.000 0.992 218 V HN 0.925 nan 8.190 nan 0.000 0.449 219 S N 2.828 118.627 115.700 0.165 0.000 4.019 219 S HA 0.346 4.816 4.470 -0.001 0.000 0.199 219 S C 0.089 174.774 174.600 0.142 0.000 1.177 219 S CA 0.287 58.554 58.200 0.112 0.000 1.478 219 S CB 0.720 63.934 63.200 0.023 0.000 1.580 219 S HN 0.917 nan 8.310 nan 0.000 0.766 220 S N 2.035 117.719 115.700 -0.026 0.000 2.593 220 S HA 0.121 4.590 4.470 -0.001 0.000 0.269 220 S C 0.948 175.228 174.600 -0.533 0.000 1.334 220 S CA 0.130 58.243 58.200 -0.145 0.000 1.015 220 S CB 0.265 63.372 63.200 -0.154 0.000 0.912 220 S HN 0.605 nan 8.310 nan 0.000 0.541 221 D N 3.251 123.147 120.400 -0.840 0.000 2.106 221 D HA -0.165 4.475 4.640 -0.001 0.000 0.191 221 D C 1.921 177.628 176.300 -0.989 0.000 0.997 221 D CA 1.744 54.755 54.000 -1.649 0.000 0.834 221 D CB -1.042 38.995 40.800 -1.272 0.000 0.956 221 D HN 0.342 nan 8.370 nan 0.000 0.448 222 V N 0.573 120.143 119.914 -0.573 0.000 2.358 222 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 222 V C 2.759 178.644 176.094 -0.349 0.000 1.047 222 V CA 1.988 64.055 62.300 -0.389 0.000 1.035 222 V CB -0.809 30.862 31.823 -0.254 0.000 0.658 222 V HN 0.185 nan 8.190 nan 0.000 0.452 223 Q N 0.190 119.801 119.800 -0.315 0.000 2.167 223 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 223 Q C 2.144 177.973 176.000 -0.285 0.000 0.970 223 Q CA 2.254 57.916 55.803 -0.234 0.000 0.855 223 Q CB -0.569 28.075 28.738 -0.158 0.000 0.911 223 Q HN 0.663 nan 8.270 nan 0.000 0.438 224 T N 0.195 114.500 114.554 -0.416 0.000 2.737 224 T HA -0.084 4.265 4.350 -0.001 0.000 0.265 224 T C 1.776 176.013 174.700 -0.772 0.000 1.038 224 T CA 1.318 63.093 62.100 -0.542 0.000 1.144 224 T CB -0.699 67.859 68.868 -0.516 0.000 0.866 224 T HN 0.443 nan 8.240 nan 0.000 0.434 225 A N 2.138 124.541 122.820 -0.695 0.000 1.903 225 A HA -0.262 4.057 4.320 -0.001 0.000 0.219 225 A C 2.255 179.648 177.584 -0.317 0.000 1.191 225 A CA 2.076 53.808 52.037 -0.509 0.000 0.638 225 A CB -0.608 18.173 19.000 -0.365 0.000 0.823 225 A HN 0.509 nan 8.150 nan 0.000 0.451 226 K N -0.717 119.529 120.400 -0.256 0.000 2.063 226 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 226 K C 2.034 178.561 176.600 -0.120 0.000 1.048 226 K CA 1.398 57.591 56.287 -0.156 0.000 0.928 226 K CB -0.173 32.252 32.500 -0.125 0.000 0.713 226 K HN 0.454 nan 8.250 nan 0.000 0.442 227 E N 0.525 120.647 120.200 -0.130 0.000 2.058 227 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 227 E C 2.011 178.668 176.600 0.094 0.000 0.997 227 E CA 1.299 57.689 56.400 -0.017 0.000 0.801 227 E CB -0.335 29.370 29.700 0.008 0.000 0.746 227 E HN 0.379 nan 8.360 nan 0.000 0.450 228 F N 0.268 120.069 119.950 -0.248 0.000 2.075 228 F HA -0.213 4.314 4.527 -0.001 0.000 0.297 228 F C 2.445 178.035 175.800 -0.350 0.000 1.113 228 F CA 0.116 57.870 58.000 -0.409 0.000 1.218 228 F CB -0.203 38.266 39.000 -0.886 0.000 0.984 228 F HN 0.018 nan 8.300 nan 0.000 0.472 229 I N 0.715 121.201 120.570 -0.141 0.000 2.361 229 I HA -0.274 3.895 4.170 -0.001 0.000 0.251 229 I C 2.201 178.124 176.117 -0.324 0.000 1.133 229 I CA 1.445 62.557 61.300 -0.313 0.000 1.413 229 I CB -0.611 37.254 38.000 -0.224 0.000 1.073 229 I HN -0.049 nan 8.210 nan 0.000 0.424 230 K N 0.569 120.875 120.400 -0.158 0.000 2.057 230 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 230 K C 2.007 178.544 176.600 -0.105 0.000 1.050 230 K CA 1.266 57.494 56.287 -0.099 0.000 0.935 230 K CB -0.042 32.440 32.500 -0.030 0.000 0.715 230 K HN 0.090 nan 8.250 nan 0.000 0.439 231 I N 1.276 121.790 120.570 -0.094 0.000 2.179 231 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 231 I C 2.247 178.195 176.117 -0.282 0.000 1.088 231 I CA 1.484 62.735 61.300 -0.083 0.000 1.357 231 I CB -0.879 37.135 38.000 0.023 0.000 1.051 231 I HN 0.235 nan 8.210 nan 0.000 0.409 232 I N 0.613 120.810 120.570 -0.621 0.000 2.208 232 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 232 I C 2.632 178.507 176.117 -0.403 0.000 1.097 232 I CA 1.494 62.218 61.300 -0.960 0.000 1.363 232 I CB -0.370 36.925 38.000 -1.176 0.000 1.051 232 I HN 0.332 nan 8.210 nan 0.000 0.413 233 E N 1.238 121.188 120.200 -0.418 0.000 2.051 233 E HA -0.246 4.104 4.350 -0.001 0.000 0.192 233 E C 1.934 178.572 176.600 0.062 0.000 0.991 233 E CA 1.489 57.811 56.400 -0.130 0.000 0.799 233 E CB 0.061 29.722 29.700 -0.064 0.000 0.748 233 E HN 0.418 nan 8.360 nan 0.000 0.449 234 N N 0.598 119.323 118.700 0.043 0.000 2.120 234 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 234 N C 1.617 177.231 175.510 0.173 0.000 1.024 234 N CA 1.425 54.538 53.050 0.104 0.000 0.852 234 N CB -0.536 38.001 38.487 0.083 0.000 1.003 234 N HN 0.282 nan 8.380 nan 0.000 0.424 235 A N 1.374 124.328 122.820 0.223 0.000 1.873 235 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 235 A C 2.076 179.914 177.584 0.423 0.000 1.186 235 A CA 1.334 53.582 52.037 0.351 0.000 0.616 235 A CB -0.487 18.862 19.000 0.581 0.000 0.823 235 A HN 0.325 nan 8.150 nan 0.000 0.442 236 E N -0.088 120.395 120.200 0.472 0.000 2.106 236 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 236 E C 1.718 178.553 176.600 0.391 0.000 0.984 236 E CA 1.044 57.788 56.400 0.573 0.000 0.806 236 E CB -0.225 29.838 29.700 0.606 0.000 0.750 236 E HN 0.512 nan 8.360 nan 0.000 0.458 237 N N 1.155 120.012 118.700 0.261 0.000 2.120 237 N HA -0.184 4.556 4.740 -0.001 0.000 0.188 237 N C 1.695 177.317 175.510 0.187 0.000 1.024 237 N CA 0.926 54.082 53.050 0.178 0.000 0.852 237 N CB -0.221 38.352 38.487 0.142 0.000 1.003 237 N HN 0.287 nan 8.380 nan 0.000 0.424 238 E N -0.410 119.923 120.200 0.221 0.000 2.085 238 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 238 E C 1.787 178.547 176.600 0.267 0.000 0.994 238 E CA 0.894 57.418 56.400 0.207 0.000 0.801 238 E CB -0.146 29.674 29.700 0.200 0.000 0.743 238 E HN 0.367 nan 8.360 nan 0.000 0.453 239 Y N 1.464 121.882 120.300 0.197 0.000 2.163 239 Y HA -0.181 4.369 4.550 -0.001 0.000 0.288 239 Y C 2.097 178.127 175.900 0.217 0.000 1.136 239 Y CA 2.062 60.290 58.100 0.213 0.000 1.147 239 Y CB -0.512 38.130 38.460 0.303 0.000 0.987 239 Y HN 0.084 nan 8.280 nan 0.000 0.509 240 Q N -0.826 119.052 119.800 0.131 0.000 2.096 240 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 240 Q C 2.162 178.162 176.000 0.000 0.000 0.982 240 Q CA 2.468 58.261 55.803 -0.016 0.000 0.850 240 Q CB -0.366 28.377 28.738 0.007 0.000 0.901 240 Q HN 0.413 nan 8.270 nan 0.000 0.422 241 T N 0.673 115.261 114.554 0.056 0.000 2.708 241 T HA -0.174 4.176 4.350 -0.001 0.000 0.266 241 T C 1.895 176.630 174.700 0.058 0.000 1.037 241 T CA 1.253 63.384 62.100 0.051 0.000 1.146 241 T CB -0.353 68.555 68.868 0.066 0.000 0.865 241 T HN 0.428 nan 8.240 nan 0.000 0.435 242 A N 0.881 123.752 122.820 0.084 0.000 1.933 242 A HA -0.029 4.291 4.320 -0.001 0.000 0.218 242 A C 2.271 179.894 177.584 0.064 0.000 1.175 242 A CA 1.198 53.288 52.037 0.088 0.000 0.628 242 A CB -0.756 18.330 19.000 0.142 0.000 0.814 242 A HN 0.536 nan 8.150 nan 0.000 0.444 243 I N -0.549 120.032 120.570 0.018 0.000 2.252 243 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 243 I C 2.672 178.892 176.117 0.172 0.000 1.102 243 I CA 1.356 62.683 61.300 0.045 0.000 1.385 243 I CB -0.243 37.722 38.000 -0.059 0.000 1.064 243 I HN 0.227 nan 8.210 nan 0.000 0.414 244 S N 0.317 116.075 115.700 0.097 0.000 2.370 244 S HA -0.217 4.253 4.470 -0.001 0.000 0.226 244 S C 1.836 176.503 174.600 0.111 0.000 1.033 244 S CA 1.402 59.653 58.200 0.086 0.000 1.011 244 S CB -0.298 62.907 63.200 0.009 0.000 0.852 244 S HN 0.467 nan 8.310 nan 0.000 0.457 245 E N 1.039 121.288 120.200 0.081 0.000 2.150 245 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 245 E C 1.757 178.398 176.600 0.069 0.000 0.985 245 E CA 0.780 57.219 56.400 0.067 0.000 0.814 245 E CB -0.154 29.577 29.700 0.053 0.000 0.752 245 E HN 0.361 nan 8.360 nan 0.000 0.466 246 N N 0.263 119.004 118.700 0.069 0.000 2.142 246 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 246 N C 1.563 177.071 175.510 -0.004 0.000 1.023 246 N CA 0.997 54.056 53.050 0.015 0.000 0.852 246 N CB -0.411 38.059 38.487 -0.028 0.000 0.998 246 N HN 0.240 nan 8.380 nan 0.000 0.424 247 Y N 1.288 121.580 120.300 -0.014 0.000 2.165 247 Y HA -0.229 4.321 4.550 -0.001 0.000 0.286 247 Y C 2.723 178.612 175.900 -0.019 0.000 1.155 247 Y CA 1.584 59.669 58.100 -0.025 0.000 1.164 247 Y CB -0.157 38.279 38.460 -0.040 0.000 0.978 247 Y HN 0.094 nan 8.280 nan 0.000 0.513 248 Q N -0.375 119.514 119.800 0.149 0.000 2.079 248 Q HA -0.134 4.206 4.340 -0.001 0.000 0.200 248 Q C 2.103 178.141 176.000 0.063 0.000 0.974 248 Q CA 2.340 58.195 55.803 0.087 0.000 0.840 248 Q CB -0.419 28.356 28.738 0.062 0.000 0.898 248 Q HN 0.326 nan 8.270 nan 0.000 0.430 249 T N 0.217 114.801 114.554 0.050 0.000 2.821 249 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 249 T C 1.680 176.401 174.700 0.036 0.000 1.046 249 T CA 1.447 63.568 62.100 0.036 0.000 1.139 249 T CB -0.159 68.724 68.868 0.025 0.000 0.871 249 T HN 0.289 nan 8.240 nan 0.000 0.454 250 M N 0.992 120.602 119.600 0.017 0.000 2.159 250 M HA -0.082 4.398 4.480 -0.001 0.000 0.263 250 M C 2.531 178.876 176.300 0.075 0.000 1.063 250 M CA 1.220 56.529 55.300 0.015 0.000 1.110 250 M CB -0.312 32.245 32.600 -0.070 0.000 1.374 250 M HN 0.161 nan 8.290 nan 0.000 0.411 251 S N 0.107 115.849 115.700 0.071 0.000 2.377 251 S HA -0.087 4.382 4.470 -0.001 0.000 0.223 251 S C 1.293 175.980 174.600 0.144 0.000 1.030 251 S CA 1.052 59.316 58.200 0.105 0.000 0.970 251 S CB -0.214 63.027 63.200 0.069 0.000 0.830 251 S HN 0.424 nan 8.310 nan 0.000 0.473 252 D N 0.369 120.825 120.400 0.094 0.000 2.333 252 D HA 0.129 4.768 4.640 -0.001 0.000 0.208 252 D C 1.394 177.731 176.300 0.062 0.000 0.984 252 D CA 0.816 54.860 54.000 0.074 0.000 0.873 252 D CB 0.161 40.991 40.800 0.051 0.000 0.935 252 D HN 0.331 nan 8.370 nan 0.000 0.521 253 T N -1.127 113.466 114.554 0.066 0.000 3.330 253 T HA 0.021 4.370 4.350 -0.001 0.000 0.240 253 T C 1.896 176.625 174.700 0.049 0.000 0.988 253 T CA 0.452 62.578 62.100 0.044 0.000 1.253 253 T CB -0.266 68.621 68.868 0.033 0.000 1.163 253 T HN -0.090 nan 8.240 nan 0.000 0.382 254 T N 2.588 117.181 114.554 0.065 0.000 2.737 254 T HA -0.011 4.339 4.350 -0.001 0.000 0.265 254 T C 1.625 176.387 174.700 0.103 0.000 1.038 254 T CA 1.183 63.323 62.100 0.067 0.000 1.144 254 T CB -0.491 68.414 68.868 0.062 0.000 0.866 254 T HN 0.230 nan 8.240 nan 0.000 0.434 255 F N 2.226 122.172 119.950 -0.007 0.000 2.102 255 F HA 0.012 4.538 4.527 -0.001 0.000 0.298 255 F C 2.174 177.974 175.800 -0.001 0.000 1.105 255 F CA 1.143 59.141 58.000 -0.004 0.000 1.239 255 F CB -0.279 38.720 39.000 -0.002 0.000 0.991 255 F HN -0.047 nan 8.300 nan 0.000 0.474 256 K N 0.055 120.419 120.400 -0.060 0.000 2.063 256 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 256 K C 2.211 178.714 176.600 -0.162 0.000 1.048 256 K CA 1.325 57.517 56.287 -0.158 0.000 0.928 256 K CB -0.561 31.923 32.500 -0.026 0.000 0.713 256 K HN 0.355 nan 8.250 nan 0.000 0.442 257 A N 1.034 123.801 122.820 -0.089 0.000 2.066 257 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 257 A C 2.008 179.538 177.584 -0.090 0.000 1.157 257 A CA 0.866 52.861 52.037 -0.070 0.000 0.670 257 A CB -0.373 18.608 19.000 -0.031 0.000 0.804 257 A HN 0.142 nan 8.150 nan 0.000 0.453 258 L N -1.636 119.512 121.223 -0.124 0.000 2.056 258 L HA 0.013 4.353 4.340 -0.001 0.000 0.207 258 L C 1.508 178.297 176.870 -0.135 0.000 1.078 258 L CA 0.964 55.738 54.840 -0.109 0.000 0.749 258 L CB -0.062 41.944 42.059 -0.089 0.000 0.901 258 L HN 0.393 nan 8.230 nan 0.000 0.433 259 R N -0.501 119.866 120.500 -0.221 0.000 2.566 259 R HA 0.332 4.672 4.340 -0.001 0.000 0.271 259 R C -0.838 175.343 176.300 -0.198 0.000 1.071 259 R CA -0.699 55.293 56.100 -0.180 0.000 0.915 259 R CB 1.575 31.775 30.300 -0.166 0.000 1.228 259 R HN -0.008 nan 8.270 nan 0.000 0.449 260 R N 2.066 122.492 120.500 -0.124 0.000 2.694 260 R HA 0.017 4.356 4.340 -0.001 0.000 0.268 260 R C 0.942 177.188 176.300 -0.090 0.000 1.061 260 R CA 0.069 56.109 56.100 -0.100 0.000 1.133 260 R CB 0.675 30.935 30.300 -0.067 0.000 1.020 260 R HN 0.662 nan 8.270 nan 0.000 0.475 261 Q N 0.617 120.376 119.800 -0.069 0.000 2.046 261 Q HA -0.009 4.331 4.340 -0.001 0.000 0.200 261 Q C 0.296 176.283 176.000 -0.022 0.000 0.975 261 Q CA 1.082 56.863 55.803 -0.037 0.000 0.836 261 Q CB 0.157 28.884 28.738 -0.017 0.000 0.896 261 Q HN 0.421 nan 8.270 nan 0.000 0.428 262 L N -0.262 120.946 121.223 -0.025 0.000 2.376 262 L HA 0.447 4.787 4.340 -0.001 0.000 0.258 262 L C -2.422 174.427 176.870 -0.034 0.000 1.013 262 L CA -2.527 52.300 54.840 -0.022 0.000 0.822 262 L CB 2.048 44.098 42.059 -0.014 0.000 1.388 262 L HN -0.128 nan 8.230 nan 0.000 0.413 263 P HA -0.008 nan 4.420 nan 0.000 0.272 263 P C 0.907 178.182 177.300 -0.042 0.000 1.254 263 P CA -0.463 62.606 63.100 -0.051 0.000 0.795 263 P CB 0.421 32.079 31.700 -0.069 0.000 1.022 264 V N -2.085 117.804 119.914 -0.042 0.000 2.594 264 V HA -0.218 3.901 4.120 -0.001 0.000 0.253 264 V C 1.797 177.872 176.094 -0.031 0.000 1.069 264 V CA 2.381 64.661 62.300 -0.034 0.000 1.082 264 V CB -2.556 29.246 31.823 -0.034 0.000 0.680 264 V HN 0.687 nan 8.190 nan 0.000 0.469 265 T N -2.445 112.087 114.554 -0.037 0.000 3.051 265 T HA -0.097 4.253 4.350 -0.001 0.000 0.269 265 T C 1.293 175.978 174.700 -0.025 0.000 1.127 265 T CA 0.892 62.973 62.100 -0.033 0.000 1.107 265 T CB -0.633 68.210 68.868 -0.041 0.000 0.898 265 T HN 0.619 nan 8.240 nan 0.000 0.517 266 R N 0.107 120.593 120.500 -0.024 0.000 3.863 266 R HA -0.134 4.205 4.340 -0.001 0.000 0.313 266 R C -0.035 176.258 176.300 -0.012 0.000 1.202 266 R CA 1.042 57.132 56.100 -0.016 0.000 0.852 266 R CB -2.631 27.662 30.300 -0.012 0.000 1.292 266 R HN 0.574 nan 8.270 nan 0.000 0.519 267 T N -0.582 113.962 114.554 -0.017 0.000 2.906 267 T HA 0.405 4.755 4.350 -0.001 0.000 0.295 267 T C -0.381 174.310 174.700 -0.015 0.000 1.075 267 T CA -0.894 61.199 62.100 -0.010 0.000 1.005 267 T CB 1.439 70.300 68.868 -0.011 0.000 1.136 267 T HN 0.089 nan 8.240 nan 0.000 0.498 268 K N 1.918 122.321 120.400 0.004 0.000 2.344 268 K HA 0.247 4.567 4.320 -0.001 0.000 0.260 268 K C 0.337 176.917 176.600 -0.033 0.000 0.988 268 K CA -0.165 56.129 56.287 0.012 0.000 0.909 268 K CB 0.341 32.881 32.500 0.066 0.000 0.968 268 K HN 0.512 nan 8.250 nan 0.000 0.505 269 I N 1.621 122.133 120.570 -0.096 0.000 2.710 269 I HA -0.130 4.040 4.170 -0.001 0.000 0.286 269 I C 0.642 176.625 176.117 -0.224 0.000 1.181 269 I CA 0.161 61.281 61.300 -0.300 0.000 1.430 269 I CB 0.229 37.802 38.000 -0.712 0.000 1.367 269 I HN 0.516 nan 8.210 nan 0.000 0.577 270 D N 5.969 126.253 120.400 -0.193 0.000 2.422 270 D HA 0.051 4.691 4.640 -0.001 0.000 0.227 270 D C 0.473 176.721 176.300 -0.086 0.000 1.190 270 D CA -0.197 53.764 54.000 -0.064 0.000 0.905 270 D CB 0.382 41.160 40.800 -0.037 0.000 1.034 270 D HN 0.328 nan 8.370 nan 0.000 0.507 271 W N 2.717 124.017 121.300 -0.001 0.000 2.402 271 W HA -0.095 4.565 4.660 -0.001 0.000 0.286 271 W C 1.785 178.303 176.519 -0.000 0.000 1.221 271 W CA 0.114 57.459 57.345 -0.001 0.000 1.257 271 W CB -0.153 29.307 29.460 0.000 0.000 1.120 271 W HN 0.391 nan 8.180 nan 0.000 0.551 272 N N 0.541 119.356 118.700 0.192 0.000 2.166 272 N HA -0.182 4.558 4.740 -0.001 0.000 0.186 272 N C 1.537 177.084 175.510 0.062 0.000 1.019 272 N CA 1.476 54.594 53.050 0.112 0.000 0.856 272 N CB -0.767 37.767 38.487 0.079 0.000 0.993 272 N HN 0.230 nan 8.380 nan 0.000 0.426 273 K N 0.551 120.967 120.400 0.027 0.000 2.026 273 K HA -0.048 4.272 4.320 -0.001 0.000 0.208 273 K C 1.897 178.483 176.600 -0.024 0.000 1.048 273 K CA 0.798 57.079 56.287 -0.010 0.000 0.929 273 K CB -0.223 32.254 32.500 -0.039 0.000 0.713 273 K HN -0.023 nan 8.250 nan 0.000 0.439 274 I N 1.267 121.805 120.570 -0.054 0.000 2.454 274 I HA -0.215 3.955 4.170 -0.001 0.000 0.254 274 I C 1.580 177.699 176.117 0.004 0.000 1.156 274 I CA 1.205 62.458 61.300 -0.078 0.000 1.433 274 I CB 0.085 37.959 38.000 -0.209 0.000 1.082 274 I HN 0.201 nan 8.210 nan 0.000 0.432 275 L N -0.913 120.342 121.223 0.053 0.000 2.509 275 L HA 0.046 4.385 4.340 -0.001 0.000 0.222 275 L C 1.434 178.326 176.870 0.037 0.000 1.123 275 L CA -0.180 54.700 54.840 0.067 0.000 0.856 275 L CB -0.515 41.602 42.059 0.096 0.000 0.985 275 L HN 0.040 nan 8.230 nan 0.000 0.456 276 S N 0.000 115.713 115.700 0.022 0.000 2.498 276 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 276 S CA 0.000 58.208 58.200 0.013 0.000 1.107 276 S CB 0.000 63.203 63.200 0.004 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517